人类代谢组数据库

版本

5.0

创建日期

2005-11-16 15:48:42 UTC

更新日期

2021-10-13 04:19:04 UTC

登录号

HMDB0000060

地位

quantified

二级访问

HMDB00060

名称

Acetoacetic acid

描述

Acetoacetic acid (AcAc) is a weak organic acid that can be produced in the human liver under certain conditions of poor metabolism leading to excessive fatty acid breakdown (diabetes mellitus leading to diabetic ketoacidosis). It is then partially converted into acetone by decarboxylation and excreted either in urine or through respiration. Persistent mild hyperketonemia is a common finding in newborns. Ketone bodies serve as an indispensable source of energy for extrahepatic tissues, especially the brain and lung of developing rats. Another important function of ketone bodies is to provide acetoacetyl-CoA and acetyl-CoA for synthesis of cholesterol, fatty acids, and complex lipids. During the early postnatal period, acetoacetate and beta-hydroxybutyrate are preferred over glucose as substrates for synthesis of phospholipids and sphingolipids in accord with requirements for brain growth and myelination. Thus, during the first two weeks of postnatal development, when the accumulation of cholesterol and phospholipids accelerates, the proportion of ketone bodies incorporated into these lipids increases. On the other hand, an increased proportion of ketone bodies are utilized for cerebroside synthesis during the period of active myelination. In the lung, AcAc serves better than glucose as a precursor for the synthesis of lung phospholipids. The synthesized lipids, particularly dipalmityl phosphatidylcholine, are incorporated into surfactant, and thus have a potential role in supplying adequate surfactant lipids to maintain lung function during the early days of life (PMID: 3884391). The acid is also present in the metabolism of those undergoing starvation or prolonged physical exertion as part of gluconeogenesis. When ketone bodies are measured by way of urine concentration, acetoacetic acid, along with beta-hydroxybutyric acid or acetone, is what is detected.

同义词

1:3-Ketobutanoic acid

2:3-Ketobutyric acid

3:3-Oxobutanoic acid

4:3-Oxobutyric acid

5:beta-Ketobutyric acid

6:3-Ketobutanoate

7:3-Ketobutyrate

8:3-Oxobutanoate

9:3-Oxobutyrate

10:b-Ketobutyrate

11:b-Ketobutyric acid

12:beta-Ketobutyrate

13:Β-ketobutyrate

14:Β-ketobutyric acid

15:Acetoacetate

16:Acetoacetic acid, calcium salt

17:Acetoacetic acid, lithium salt

18:Acetoacetic acid, sodium salt

19:Oxobutyrate

20:Sodium acetoacetate

21:3-oxo-Butanoate

22:3-oxo-Butanoic acid

23:Diacetate

24:Diacetic acid

化学式

C4H6O3

平均分子量

102.0886

等位分子量

102.031694058

化学名称

3-oxobutanoic acid

传统名称

acetoacetic acid

CAS 登记号

541-50-4

代谢物结构字符串

CC(=O)CC(O)=O

inchi标识符

InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

印记键

WDJHALXBUFZDSR-UHFFFAOYSA-N

分类学

description: belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.

description:Short-chain keto acids and derivatives

kingdom:Organic compounds

super_class:Organic acids and derivatives

class:Keto acids and derivatives

sub_class:Short-chain keto acids and derivatives

molecular_framework:Aliphatic acyclic compounds

1:1,3-dicarbonyl compounds

2:Beta-hydroxy ketones

3:Beta-keto acids and derivatives

4:Carboxylic acids

5:Hydrocarbon derivatives

6:Monocarboxylic acids and derivatives

7:Organic oxides

8:1,3-dicarbonyl compound

9:Aliphatic acyclic compound

10:Beta-hydroxy ketone

11:Beta-keto acid

12:Carbonyl group

13:Carboxylic acid

14:Carboxylic acid derivative

15:Hydrocarbon derivative

16:Ketone

17:Monocarboxylic acid or derivatives

18:Organic oxide

19:Organic oxygen compound

20:Organooxygen compound

21:Short-chain keto acid

22:3-oxo monocarboxylic acid

23:Oxo fatty acids

24:Oxo fatty acids

25:ketone body

本体论

term:Physiological effect

definition:The effect on an organism physiology, resulting from its exposure to a chemical.

parent_id:

level:1

type:parent

term:Health effect

definition:A health condition or observation associated with a stimuli or with a biological activity of a chemical.

parent_id:7693

*level:2

type:parent

term:Health condition

definition:A health effect that consists on short or long-term disease, condition, disorder, syndrome or constant abnormality.

parent_id:7694

**level:3

type:parent

term:Diabetes mellitus type 2

definition:

parent_id:7695

***level:4

type:child

synonym:Non-insulin-dependent diabetes mellitus

synonym:Niddm

synonym:Adult-onset diabetes

term:Schizophrenia

definition:A psychotic disorder that is characterized by a disintegration of thought processes and of emotional responsiveness. (do).

parent_id:7695

***level:4

type:child

term:Anoxia

definition:

parent_id:7695

***level:4

type:child

term:Ketosis

definition:A metabolic condition in which energy production is via keton bodies, and not (only) glycolysis.

parent_id:7695

***level:4

type:child

term:Infections and infestations

definition:Any disorder resulting from the presence and activity of a microbial, viral, or parasitic agent. it can be transmitted by direct or indirect contact. (nci).

parent_id:7695

***level:4

type:parent

term:Metabolism and nutrition disorders

definition:A group of disorders, inherited or not, that result in a metabolic malfunction.

parent_id:7695

***level:4

type:parent

term:Disposition

definition:A concept that describes the origin of a chemical, its location within an organism, or its route of exposure.

parent_id:

level:1

type:parent

term:Source

definition:Natural or synthetic origin of a chemical.

parent_id:7724

*level:2

type:parent

term:Endogenous

definition:

parent_id:7735

**level:3

type:child

term:Biological location

definition:The physiological origin within an organism, including anatomical compnents, biofluids and excreta.

parent_id:7724

*level:2

type:parent

term:Organ and components

definition:An anatomical organizational level including multiple tissues or substructures, which enables a common biological function.

parent_id:7725

**level:3

type:parent

term:Liver

definition:An abdominal organ that has variable lobation which are composed mainly of hepatic lobules. (nci).

parent_id:7727

***level:4

type:child

term:Spleen

definition:An abdominal organ that is part of the hematopoietic and immune systems. it is composed of the white pulp and the red pulp and is surrounded by a capsule. (nci).

parent_id:7727

***level:4

type:child

term:Biofluid and excreta

definition:A liquid, semi-solid or solid material originating in the body.

parent_id:7725

**level:3

type:parent

term:Urine

definition:Excretion in liquid state processed by the kidney.

parent_id:7731

***level:4

type:child

term:Saliva

definition:The watery fluid in the mouth made by the salivary glands. saliva moistens food to help digestion and it helps protect the mouth against infections. (nci).

parent_id:7731

***level:4

type:child

term:Feces

definition:The material discharged from the bowel during defecation. It consists of undigested food, intestinal mucus, epithelial cells, and bacteria.

parent_id:7731

***level:4

type:child

synonym:Fecal

synonym:Stool

synonym:Faecal

synonym:Faeces

term:Blood

definition:A liquid tissue with the primary function of transporting oxygen and carbon dioxide (nci). it supplies the tissues with nutrients, removes waste products, and contains various components of the immune system defending the body against infection.

parent_id:7731

***level:4

type:child

term:Cerebrospinal fluid

definition:The fluid that is contained within the brain ventricles, the subarachnoid space and the central canal of the spinal cord. (nci).

parent_id:7731

***level:4

type:child

synonym:Csf

term:Subcellular

definition:An anatomical organizational level including a component within a biological cell .

parent_id:7725

**level:3

type:parent

term:Cytoplasm

definition:The portion of the cell contained within the plasma membrane but excluding the nucleus.

parent_id:7730

***level:4

type:child

synonym:Cytoplasma

term:Mitochondria

definition:

parent_id:7730

***level:4

type:child

term:Peroxisome

definition:A small organelle enclosed by a single membrane, and found in most eukaryotic cells. Contains peroxidases and other enzymes involved in a variety of metabolic processes including free radical detoxification, lipid catabolism and biosynthesis, and hydrogen peroxide metabolism. (Gene Ontology).

parent_id:7730

***level:4

type:child

synonym:Peroxisome vesicle

synonym:Peroxisomal

term:Cell and elements

definition:An anatomical organizational level comprising of a single cell (or a fragment in some exceptions). a cell is defined by its type or function. it is the smallest unit of living structure capable of independent existence, composed of a membrane-enclosed mass of protoplasm and containing a nucleus or nucleoid.

parent_id:7725

**level:3

type:parent

term:Extracellular

definition:The space external to the outermost structure of a cell.

parent_id:7732

***level:4

type:child

synonym:Extracellular region

term:Cell

definition:

parent_id:7732

***level:4

type:parent

term:Process

definition:Biological or chemical events, or a series thereof, leading to a known function or end-product.

parent_id:

level:1

type:parent

term:Naturally occurring process

definition:Naturally-occurring molecular events or a series thereof, leading to a known function or end-product.

parent_id:7659

*level:2

type:parent

term:Biological process

definition:Biological or chemical events or a series thereof, leading to a known function or end-product within an organism.

parent_id:7660

**level:3

type:parent

term:Biochemical pathway

definition:A linked series of chemical reactions that occur in a defined order within or between organism cells, and lead to a known function or end product.

parent_id:7661

***level:4

type:parent

term:Role

definition:The purpose or function assumed by a chemical, either naturally or as intended by humans .

parent_id:

level:1

type:parent

term:Industrial application

definition:The assumed function of a chemical utilized by human.

parent_id:7671

*level:2

type:parent

term:Pharmaceutical industry

definition:A pharmacologic activity for which a chemical substance is utilized owing to its biological role.

parent_id:7678

**level:3

type:parent

term:Pharmaceutical

definition:

parent_id:7679

***level:4

type:child

term:Biological role

definition:The biological function of a chemical. the biological role answers the question how a chemical is involved in molecular processes in an organism. this can include biochemical effects of non-endogenous chemicals, which are also assigned an industrial application such as pharmaceuticals. the biological role is limited to cellular levls, and will not include role at system process level, such as a chemical which has a role in a disease.

parent_id:7671

*level:2

type:parent

term:Metabolite

definition:A chemical substance produced during metabolism process, as an intermediate or end-product.

parent_id:7672

**level:3

type:child

状态

Solid

实验性质

kind:water_solubility

value:1000 mg/mL at 20 °C

source:

kind:logp

value:-0.467 (est)

source:The Good Scents Company Information System

kind:melting_point

value:36.5 °C

source:

kind:boiling_point

value:237.00 to 239.00 °C. @ 760.00 mm Hg

source:The Good Scents Company Information System

预测性质

kind:logp

value:-0.47

source:ALOGPS

kind:logs

value:0.37

source:ALOGPS

kind:solubility

value:240 g/L

source:ALOGPS

kind:logp

value:-0.0015

source:ChemAxon

kind:pka_strongest_acidic

value:4.02

source:ChemAxon

kind:pka_strongest_basic

value:-7.5

source:ChemAxon

kind:iupac

value:3-oxobutanoic acid

source:ChemAxon

kind:average_mass

value:102.0886

source:ChemAxon

kind:mono_mass

value:102.031694058

source:ChemAxon

10:

kind:smiles

value:CC(=O)CC(O)=O

source:ChemAxon

11:

kind:formula

value:C4H6O3

source:ChemAxon

12:

kind:inchi

value:InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

source:ChemAxon

13:

kind:inchikey

value:WDJHALXBUFZDSR-UHFFFAOYSA-N

source:ChemAxon

14:

kind:polar_surface_area

value:54.37

source:ChemAxon

15:

kind:refractivity

value:22.54

source:ChemAxon

16:

kind:polarizability

value:9.18

source:ChemAxon

17:

kind:rotatable_bond_count

value:2

source:ChemAxon

18:

kind:acceptor_count

value:3

source:ChemAxon

19:

kind:donor_count

value:1

source:ChemAxon

20:

kind:physiological_charge

value:-1

source:ChemAxon

21:

kind:formal_charge

value:0

source:ChemAxon

22:

kind:number_of_rings

value:0

source:ChemAxon

23:

kind:bioavailability

value:Yes

source:ChemAxon

24:

kind:rule_of_five

value:Yes

source:ChemAxon

25:

kind:ghose_filter

value:No

source:ChemAxon

26:

kind:veber_rule

value:No

source:ChemAxon

27:

kind:mddr_like_rule

value:No

source:ChemAxon

type:Specdb::NmrTwoD

spectrum_id:1118

type:Specdb::CMs

spectrum_id:307

type:Specdb::CMs

spectrum_id:916

type:Specdb::CMs

spectrum_id:920

type:Specdb::CMs

spectrum_id:962

type:Specdb::CMs

spectrum_id:976

type:Specdb::CMs

spectrum_id:3045

type:Specdb::CMs

spectrum_id:30470

type:Specdb::CMs

spectrum_id:30977

10:

type:Specdb::CMs

spectrum_id:30978

11:

type:Specdb::CMs

spectrum_id:30979

12:

type:Specdb::CMs

spectrum_id:30980

13:

type:Specdb::CMs

spectrum_id:37272

14:

type:Specdb::CMs

spectrum_id:160838

15:

type:Specdb::MsMs

spectrum_id:96

16:

type:Specdb::MsMs

spectrum_id:97

17:

type:Specdb::MsMs

spectrum_id:98

18:

type:Specdb::MsMs

spectrum_id:182799

19:

type:Specdb::MsMs

spectrum_id:182800

20:

type:Specdb::MsMs

spectrum_id:182801

21:

type:Specdb::MsMs

spectrum_id:183147

22:

type:Specdb::MsMs

spectrum_id:183148

23:

type:Specdb::MsMs

spectrum_id:183149

24:

type:Specdb::MsMs

spectrum_id:451991

25:

type:Specdb::MsMs

spectrum_id:1472556

26:

type:Specdb::MsMs

spectrum_id:2240384

27:

type:Specdb::MsMs

spectrum_id:2241299

28:

type:Specdb::MsMs

spectrum_id:2242445

29:

type:Specdb::MsMs

spectrum_id:2672507

30:

type:Specdb::MsMs

spectrum_id:2672508

31:

type:Specdb::MsMs

spectrum_id:2672509

32:

type:Specdb::MsMs

spectrum_id:3032315

33:

type:Specdb::MsMs

spectrum_id:3032316

34:

type:Specdb::MsMs

spectrum_id:3032317

35:

type:Specdb::NmrOneD

spectrum_id:1060

36:

type:Specdb::NmrOneD

spectrum_id:1135

37:

type:Specdb::NmrOneD

spectrum_id:5492

38:

type:Specdb::NmrOneD

spectrum_id:5493

39:

type:Specdb::NmrOneD

spectrum_id:5494

40:

type:Specdb::NmrOneD

spectrum_id:5495

41:

type:Specdb::NmrOneD

spectrum_id:5496

42:

type:Specdb::NmrOneD

spectrum_id:5497

43:

type:Specdb::NmrOneD

spectrum_id:5498

44:

type:Specdb::NmrOneD

spectrum_id:5499

45:

type:Specdb::NmrOneD

spectrum_id:5500

46:

type:Specdb::NmrOneD

spectrum_id:5501

47:

type:Specdb::NmrOneD

spectrum_id:5502

48:

type:Specdb::NmrOneD

spectrum_id:5503

49:

type:Specdb::NmrOneD

spectrum_id:5504

50:

type:Specdb::NmrOneD

spectrum_id:5505

51:

type:Specdb::NmrOneD

spectrum_id:5506

52:

type:Specdb::NmrOneD

spectrum_id:5507

53:

type:Specdb::NmrOneD

spectrum_id:5508

54:

type:Specdb::NmrOneD

spectrum_id:5509

55:

type:Specdb::NmrOneD

spectrum_id:5510

56:

type:Specdb::NmrOneD

spectrum_id:5511

57:

type:Specdb::NmrOneD

spectrum_id:166432

光谱

生物学性质

cellular:(1):Cytoplasm

cellular:(2):Extracellular

cellular:(3):Mitochondria

cellular:(4):Peroxisome

biospecimen:(1):Blood

biospecimen:(2):Cellular Cytoplasm

biospecimen:(3):Cerebrospinal Fluid (CSF)

biospecimen:(4):Feces

biospecimen:(5):Saliva

biospecimen:(6):Urine

tissue:(1):Fibroblasts

tissue:(2):Leukocyte

tissue:(3):Liver

tissue:(4):Neuron

tissue:(5):Spleen

[1]:

name:2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency

smpdb_id:SMP00137

kegg_map_id:

[2]:

name:3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency

smpdb_id:SMP00138

kegg_map_id:

[3]:

name:3-hydroxyisobutyric acid dehydrogenase deficiency

smpdb_id:SMP00521

kegg_map_id:

[4]:

name:3-hydroxyisobutyric aciduria

smpdb_id:SMP00522

kegg_map_id:

[5]:

name:3-Methylcrotonyl Coa Carboxylase Deficiency Type I

smpdb_id:SMP00237

kegg_map_id:

[6]:

name:3-Methylglutaconic Aciduria Type I

smpdb_id:SMP00139

kegg_map_id:

[7]:

name:3-Methylglutaconic Aciduria Type III

smpdb_id:SMP00140

kegg_map_id:

[8]:

name:3-Methylglutaconic Aciduria Type IV

smpdb_id:SMP00141

kegg_map_id:

[9]:

name:Alkaptonuria

smpdb_id:SMP00169

kegg_map_id:

[10]:

name:Beta-Ketothiolase Deficiency

smpdb_id:SMP00173

kegg_map_id:

[11]:

name:Butyrate Metabolism

smpdb_id:SMP00073

kegg_map_id:map00650

[12]:

name:Disulfiram Action Pathway

smpdb_id:SMP00429

kegg_map_id:

[13]:

name:Dopamine beta-hydroxylase deficiency

smpdb_id:SMP00498

kegg_map_id:

[14]:

name:Fatty Acid Biosynthesis

smpdb_id:SMP00456

kegg_map_id:

[15]:

name:Hawkinsinuria

smpdb_id:SMP00190

kegg_map_id:

[16]:

name:Isobutyryl-coa dehydrogenase deficiency

smpdb_id:SMP00523

kegg_map_id:

[17]:

name:Isovaleric acidemia

smpdb_id:SMP00524

kegg_map_id:

[18]:

name:Isovaleric Aciduria

smpdb_id:SMP00238

kegg_map_id:

[19]:

name:Ketone Body Metabolism

smpdb_id:SMP00071

kegg_map_id:map00072

[20]:

name:Maple Syrup Urine Disease

smpdb_id:SMP00199

kegg_map_id:

[21]:

name:Methylmalonate Semialdehyde Dehydrogenase Deficiency

smpdb_id:SMP00384

kegg_map_id:

[22]:

name:Methylmalonic Aciduria

smpdb_id:SMP00200

kegg_map_id:

[23]:

name:Monoamine oxidase-a deficiency (MAO-A)

smpdb_id:SMP00533

kegg_map_id:

[24]:

name:Phenylalanine and Tyrosine Metabolism

smpdb_id:SMP00008

kegg_map_id:map00360

[25]:

name:Phenylketonuria

smpdb_id:SMP00206

kegg_map_id:

[26]:

name:Propionic Acidemia

smpdb_id:SMP00236

kegg_map_id:

[27]:

name:Succinyl CoA: 3-ketoacid CoA transferase deficiency

smpdb_id:SMP00569

kegg_map_id:

[28]:

name:Tyrosine metabolism

smpdb_id:

kegg_map_id:map00350

[29]:

name:Tyrosinemia Type 2 (or Richner-Hanhart syndrome)

smpdb_id:SMP00369

kegg_map_id:

[30]:

name:Tyrosinemia Type 3 (TYRO3)

smpdb_id:SMP00370

kegg_map_id:

[31]:

name:Tyrosinemia Type I

smpdb_id:SMP00218

kegg_map_id:

[32]:

name:Tyrosinemia, transient, of the newborn

smpdb_id:SMP00494

kegg_map_id:

[33]:

name:Valine, leucine and isoleucine degradation

smpdb_id:

kegg_map_id:map00280

正常浓度

biospecimen:Blood

concentration_value:21.0 (0.0-86.0)

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

biospecimen:Blood

concentration_value:

concentration_units:

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

biospecimen:Blood

concentration_value:

concentration_units:

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

biospecimen:Blood

concentration_value:37.75(25.96)

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

biospecimen:Blood

concentration_value:30-1400

concentration_units:uM

subject_age:Not Specified

subject_sex:Not Specified

subject_condition:Normal

biospecimen:Blood

concentration_value:0.0-86.0

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

biospecimen:Blood

concentration_value:<150

concentration_units:uM

subject_age:Infant (0-1 year old)

subject_sex:Not Specified

subject_condition:Normal

biospecimen:Blood

concentration_value:20-90

concentration_units:uM

subject_age:Infant (0-1 year old)

subject_sex:Not Specified

subject_condition:Normal

biospecimen:Blood

concentration_value:40.6 +/- 36.5

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

10:

biospecimen:Cellular Cytoplasm

concentration_value:1700 (1500-1900)

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

11:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:26.2 +/- 12.3

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

12:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:12.0 +/- 14.0

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

13:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:6.0 +/- 6.0

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Not Specified

subject_condition:Normal

14:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:26.2 +/- 12.3

concentration_units:uM

subject_age:Not Specified

subject_sex:Not Specified

subject_condition:Normal

15:

biospecimen:Feces

concentration_value:

concentration_units:

subject_age:Children (6 - 18 years old)

subject_sex:Not Specified

subject_condition:Normal

16:

biospecimen:Feces

concentration_value:

concentration_units:

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

17:

biospecimen:Feces

concentration_value:

concentration_units:

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

18:

biospecimen:Saliva

concentration_value:10.70 +/- 4.33

concentration_units:uM

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

19:

biospecimen:Urine

concentration_value:0.15 (0.01-0.58)

concentration_units:umol/mmol creatinine

subject_age:Adult (>18 years old)

subject_sex:Male

subject_condition:Normal

20:

biospecimen:Urine

concentration_value:0.20 (0.020-0.82)

concentration_units:umol/mmol creatinine

subject_age:Adult (>18 years old)

subject_sex:Female

subject_condition:Normal

21:

biospecimen:Urine

concentration_value:11.1 (2.2-24.9)

concentration_units:umol/mmol creatinine

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

22:

biospecimen:Urine

concentration_value:18.64 +/- 20.321

concentration_units:umol/mmol creatinine

subject_age:Children (1 - 13 years old)

subject_sex:Not Specified

subject_condition:Normal

23:

biospecimen:Urine

concentration_value:33.0(0.00-67.0)

concentration_units:umol/mmol creatinine

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

24:

biospecimen:Urine

concentration_value:

concentration_units:

subject_age:Adult (>18 years old)

subject_sex:Both

subject_condition:Normal

25:

biospecimen:Urine

concentration_value:5-28

concentration_units:umol/mmol creatinine

subject_age:Newborn (0-30 days old)

subject_sex:Both

subject_condition:Normal

异常浓度

biospecimen:Blood

concentration_value:27.3 +/- 14.4

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Heart Transplant

biospecimen:Blood

concentration_value:19.56 +/- 10.63

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy with fetuses with trisomy 18

biospecimen:Blood

concentration_value:16.15 +/- 9.18

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy

biospecimen:Blood

concentration_value:14.5 (5.1)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Early preeclampsia

biospecimen:Blood

concentration_value:18.8 (9.7)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy

biospecimen:Blood

concentration_value:

concentration_units:

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Schizophrenia

biospecimen:Blood

concentration_value:3030.0 +/- 20.0

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Diabetes

biospecimen:Blood

concentration_value:14.33 (10.92)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy with fetus having congenital heart defect

biospecimen:Blood

concentration_value:12.64 (8.21)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy

10:

biospecimen:Blood

concentration_value:18.9 (9.8)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Late-onset preeclampsia

11:

biospecimen:Blood

concentration_value:16.5 (9.6)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy

12:

biospecimen:Blood

concentration_value:26.27(34.57)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Heart failure with reduced ejection fraction

13:

biospecimen:Blood

concentration_value:100

concentration_units:uM

patient_age:Newborn (0-30 days old)

patient_sex:Male

patient_information:2-Ketoglutarate dehydrogenase complex deficiency

14:

biospecimen:Blood

concentration_value:50-1280

concentration_units:uM

patient_age:Children (1-13 years old)

patient_sex:Male

patient_information:2-Ketoglutarate dehydrogenase complex deficiency

15:

biospecimen:Blood

concentration_value:910

concentration_units:uM

patient_age:Children (1-13 years old)

patient_sex:Male

patient_information:Succinyl CoA: 3-ketoacid CoA transferase deficiency

16:

biospecimen:Blood

concentration_value:1540

concentration_units:uM

patient_age:Children (1-13 years old)

patient_sex:Male

patient_information:Succinyl CoA: 3-ketoacid CoA transferase deficiency

17:

biospecimen:Blood

concentration_value:360

concentration_units:uM

patient_age:Infant (0-1 year old)

patient_sex:Male

patient_information:Pyruvate dehydrogenase phosphatase deficiency

18:

biospecimen:Blood

concentration_value:23.5 (24.3)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Down syndrome pregnancy

19:

biospecimen:Blood

concentration_value:13.9 (7.3)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Female

patient_information:Pregnancy

20:

biospecimen:Blood

concentration_value:<30

concentration_units:uM

patient_age:Children (1-13 years old)

patient_sex:Male

patient_information:3-Hydroxy-3-Methylglutaryl-CoA Synthase Deficiency

21:

biospecimen:Cellular Cytoplasm

concentration_value:1000 (800-1200)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Anoxia

22:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:248 +/- 179

concentration_units:uM

patient_age:Children (1-13 years old)

patient_sex:Not Specified

patient_information:Glucose transporter type 1 deficiency syndrome

23:

biospecimen:Cerebrospinal Fluid (CSF)

concentration_value:322.0 (240.0-404.0)

concentration_units:uM

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Meningitis

24:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Children (6 - 18 years old)

patient_sex:Not Specified

patient_information:Crohns disease

25:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Children (6 - 18 years old)

patient_sex:Not Specified

patient_information:Ulcerative colitis

26:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Children (6 - 18 years old)

patient_sex:Not Specified

patient_information:Unclassified IBD

27:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Colorectal cancer

28:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Irritable Bowel Syndrome

29:

biospecimen:Feces

concentration_value:

concentration_units:

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Colorectal cancer

30:

biospecimen:Urine

concentration_value:1.6 (0.2-5.8)

concentration_units:umol/mmol creatinine

patient_age:Children (1-13 years old)

patient_sex:Both

patient_information:Ketosis

31:

biospecimen:Urine

concentration_value:0.1 (0-1.5)

concentration_units:umol/mmol creatinine

patient_age:Infant (0-1 year old)

patient_sex:Both

patient_information:Ketosis

32:

biospecimen:Urine

concentration_value:0.08 (0-1.5)

concentration_units:umol/mmol creatinine

patient_age:Newborn (0-30 days old)

patient_sex:Both

patient_information:Ketosis

33:

biospecimen:Urine

concentration_value:22.37 +/- 14.614

concentration_units:umol/mmol creatinine

patient_age:Children (1 - 13 years old)

patient_sex:Not Specified

patient_information:Eosinophilic esophagitis

34:

biospecimen:Urine

concentration_value:237.0

concentration_units:umol/mmol creatinine

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Diabetes

35:

biospecimen:Urine

concentration_value:1.00 (0.00-2.00)

concentration_units:umol/mmol creatinine

patient_age:Adult (>18 years old)

patient_sex:Both

patient_information:Ketosis

36:

biospecimen:Urine

concentration_value:10025.00 (50.00-20000.00)

concentration_units:umol/mmol creatinine

patient_age:Children (1-13 years old)

patient_sex:Both

patient_information:Ketosis

疾病参考

name:Diabetes mellitus type 2

omim_id:125853

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name:Schizophrenia

omim_id:181500

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reference_text:Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016.

pubmed_id:27015276

[12]:

reference_text:Lin Y, Ma C, Liu C, Wang Z, Yang J, Liu X, Shen Z, Wu R: NMR-based fecal metabolomics fingerprinting as predictors of earlier diagnosis in patients with colorectal cancer. Oncotarget. 2016 May 17;7(20):29454-64. doi: 10.18632/oncotarget.8762.

pubmed_id:27107423

[13]:

reference_text:Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016.

pubmed_id:27275383

[14]:

reference_text:Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20.

pubmed_id:28587349

[15]:

reference_text:Silke Matysik, Caroline Ivanne Le Roy, Gerhard Liebisch, Sandrine Paule Claus. Metabolomics of fecal samples: A practical consideration. Trends in Food Science & Technology. Vol. 57, Part B, Nov. 2016, p.244-255: http://www.sciencedirect.com/science/article/pii/S0924224416301984

17:

name:Ketosis

omim_id:

[1]:

reference_text:Kumps A, Duez P, Mardens Y: Metabolic, nutritional, iatrogenic, and artifactual sources of urinary organic acids: a comprehensive table. Clin Chem. 2002 May;48(5):708-17.

pubmed_id:11978597

[2]:

reference_text:Clayton PT, Eaton S, Aynsley-Green A, Edginton M, Hussain K, Krywawych S, Datta V, Malingre HE, Berger R, van den Berg IE: Hyperinsulinism in short-chain L-3-hydroxyacyl-CoA dehydrogenase deficiency reveals the importance of beta-oxidation in insulin secretion. J Clin Invest. 2001 Aug;108(3):457-65.

pubmed_id:11489939

[3]:

reference_text:MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)

pubmed_id:

[4]:

reference_text:Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003

pubmed_id:

[5]:

reference_text:B. Middleton et al. 3-Ketothiolase deficiency. Eur J Pediatr (1986) 144:586-589

pubmed_id:

18:

name:Eosinophilic esophagitis

omim_id:610247

[1]:

reference_text:Mordechai, Hien, and David S. Wishart

pubmed_id:

KEGG数据库编号

C00164

DrugBank数据库编号

DB01762

foodb数据库编号

FDB112157

ChemSpider数据库编号

公共化学化合物编号

PDB数据库编号

生物利益的化学实体数据库编号

15344

knapsack数据库编号

C00007458

维基百科编号

Acetoacetic_acid

代谢途径的数据库编号

3-KETOBUTYRATE

苯酚资源管理器化合物数据库编号

比格数据库编号

梅林编号

虚拟机身份证编号

ACAC

fbonto数据库编号

综合参考

Lopez-Soriano, F. J.; Argiles, J. M. A simple method for the preparation of acetoacetate. Analytical Letters (1985), 18(B5), 589-92.

一般参考

protein_accession:HMDBP00009

name:Hydroxymethylglutaryl-CoA lyase, mitochondrial

uniprot_id:P35914

gene_name:HMGCL

protein_type:Enzyme

protein_accession:HMDBP00295

name:Aldehyde dehydrogenase, mitochondrial

uniprot_id:P05091

gene_name:ALDH2

protein_type:Unknown

protein_accession:HMDBP00540

name:D-beta-hydroxybutyrate dehydrogenase, mitochondrial

uniprot_id:Q02338

gene_name:BDH1

protein_type:Unknown

protein_accession:HMDBP00712

name:Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial

uniprot_id:P55809

gene_name:OXCT1

protein_type:Enzyme

protein_accession:HMDBP00713

name:Fumarylacetoacetase

uniprot_id:P16930

gene_name:FAH

protein_type:Unknown

protein_accession:HMDBP00714

name:Succinyl-CoA:3-ketoacid coenzyme A transferase 2, mitochondrial

uniprot_id:Q9BYC2

gene_name:OXCT2

protein_type:Enzyme

protein_accession:HMDBP03831

name:Hydroxyacid-oxoacid transhydrogenase, mitochondrial

uniprot_id:Q8IWW8

gene_name:ADHFE1

protein_type:Unknown

protein_accession:HMDBP04109

name:Acetoacetyl-CoA synthetase

uniprot_id:Q86V21

gene_name:AACS

protein_type:Enzyme

protein_accession:HMDBP04991

name:3-hydroxymethyl-3-methylglutaryl-CoA lyase, cytoplasmic

uniprot_id:Q8TB92

gene_name:HMGCLL1

protein_type:Enzyme

10:

protein_accession:HMDBP07259

name:3-hydroxybutyrate dehydrogenase type 2

uniprot_id:Q9BUT1

gene_name:BDH2

protein_type:Unknown

蛋白质结合

reference_text:Nicholson JK, Foxall PJ, Spraul M, Farrant RD, Lindon JC: 750 MHz 1H and 1H-13C NMR spectroscopy of human blood plasma. Anal Chem. 1995 Mar 1;67(5):793-811.

pubmed_id:7762816

reference_text:Hoffmann GF, Meier-Augenstein W, Stockler S, Surtees R, Rating D, Nyhan WL: Physiology and pathophysiology of organic acids in cerebrospinal fluid. J Inherit Metab Dis. 1993;16(4):648-69.

pubmed_id:8412012

pubmed_id:15627241

reference_text:Zupke C, Sinskey AJ, Stephanopoulos G: Intracellular flux analysis applied to the effect of dissolved oxygen on hybridomas. Appl Microbiol Biotechnol. 1995 Dec;44(1-2):27-36.

pubmed_id:8579834

reference_text:Heller MJ, Adams PW, Orosz CG: Evaluation of an automated method of percent reactive antibody determination. Hum Immunol. 1992 Nov;35(3):179-87.

pubmed_id:1293081

reference_text:Tasker RC, Lutman D, Peters MJ: Hyperventilation in severe diabetic ketoacidosis. Pediatr Crit Care Med. 2005 Jul;6(4):405-11.

pubmed_id:15982426

reference_text:Oligny LL, Lough J: Hepatic sinusoidal ectasia. Hum Pathol. 1992 Aug;23(8):953-6.

pubmed_id:1644440

reference_text:Nicholson JK, O'Flynn MP, Sadler PJ, Macleod AF, Juul SM, Sonksen PH: Proton-nuclear-magnetic-resonance studies of serum, plasma and urine from fasting normal and diabetic subjects. Biochem J. 1984 Jan 15;217(2):365-75.

pubmed_id:6696735

reference_text:Galey JB, Destree O, Dumats J, Genard S, Tachon P: Protection against oxidative damage by iron chelators: effect of lipophilic analogues and prodrugs of N,N'-bis(3,4,5-trimethoxybenzyl)ethylenediamine- N,N'-diacetic acid (OR10141). J Med Chem. 2000 Apr 6;43(7):1418-21.

pubmed_id:10753479

10:

reference_text:Saibara T, Onishi S, Sone J, Yamamoto N, Shimahara Y, Mori K, Ozawa K, Yamamoto Y: Arterial ketone body ratio as a possible indicator for liver transplantation in fulminant hepatic failure. Transplantation. 1991 Apr;51(4):782-6.

pubmed_id:2014530

11:

reference_text:Mahowald ML, Handwerger BS, Capertone EM Jr, Douglas SD: A comparative study of procedures for sheep erythrocyte-human-T-lymphocyte rosette formation. J Immunol Methods. 1977;15(3):239-45.

pubmed_id:404361

12:

reference_text:Sato T, Oouchi M, Nagakubo H, Chiba T, Ogawa S, Sato C, Sugimura K, Fukuda M: Effect of pravastatin on plasma ketone bodies in diabetics with hypercholesterolemia. Tohoku J Exp Med. 1998 May;185(1):25-9.

pubmed_id:9710942

13:

reference_text:Krejsa CM, Schieven GL: Detection of oxidative stress in lymphocytes using dichlorodihydrofluorescein diacetate. Methods Mol Biol. 2000;99:35-47.

pubmed_id:10909075

14:

reference_text:Fritzsche I, Buhrdel P, Melcher R, Bohme HJ: Stability of ketone bodies in serum in dependence on storage time and storage temperature. Clin Lab. 2001;47(7-8):399-403.

pubmed_id:11499803

15:

reference_text:Polsky-Fisher SL, Cao H, Lu P, Gibson CR: Effect of cytochromes P450 chemical inhibitors and monoclonal antibodies on human liver microsomal esterase activity. Drug Metab Dispos. 2006 Aug;34(8):1361-6. Epub 2006 May 23.

pubmed_id:16720683

16:

reference_text:Fulop M, Murthy V, Michilli A, Nalamati J, Qian Q, Saitowitz A: Serum beta-hydroxybutyrate measurement in patients with uncontrolled diabetes mellitus. Arch Intern Med. 1999 Feb 22;159(4):381-4.

pubmed_id:10030312

17:

reference_text:Tanaka Y, Ohdan H, Onoe T, Mitsuta H, Tashiro H, Itamoto T, Asahara T: Low incidence of acute rejection after living-donor liver transplantation: immunologic analyses by mixed lymphocyte reaction using a carboxyfluorescein diacetate succinimidyl ester labeling technique. Transplantation. 2005 May 15;79(9):1262-7.

pubmed_id:15880082

18:

pubmed_id:6321058

19:

reference_text:de Araujo Burgos MG, Bion FM, Campos F: [Lactation and alcohol: clinical and nutritional effects]. Arch Latinoam Nutr. 2004 Mar;54(1):25-35.

pubmed_id:15332353

20:

reference_text:Walker V, Mills GA, Mellor JM, Langley GJ, Farrant RD: A novel pyrroline-5-carboxylic acid and acetoacetic acid adduct in hyperprolinaemia type II. Clin Chim Acta. 2003 May;331(1-2):7-17.

pubmed_id:12691858

21:

reference_text:Yeh YY, Sheehan PM: Preferential utilization of ketone bodies in the brain and lung of newborn rats. Fed Proc. 1985 Apr;44(7):2352-8.

pubmed_id:3884391

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描述
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传统名称
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代谢物结构字符串
inchi标识符
印记键
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本体论
状态
实验性质
预测性质
光谱
生物学性质
正常浓度
异常浓度
疾病参考
KEGG数据库编号
DrugBank数据库编号
foodb数据库编号
ChemSpider数据库编号
公共化学化合物编号
PDB数据库编号
生物利益的化学实体数据库编号
knapsack数据库编号
维基百科编号
代谢途径的数据库编号
苯酚资源管理器化合物数据库编号
比格数据库编号
梅林编号
虚拟机身份证编号
fbonto数据库编号
综合参考
一般参考
蛋白质结合

目录