public_id

FDB031077

IUPAC 名称

2-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-2-oxoacetate

描述

Oxalyl-coa is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain. Oxalyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Oxalyl-coa can be found in a number of food items such as peppermint, tinda, angelica, and common chokecherry, which makes oxalyl-coa a potential biomarker for the consumption of these food products.

CAS号

异构

CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O

InChI标识符

InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5

键

QVXMZFTWJVBUHP-UHFFFAOYSA-I

平均分子量

834.063571874

id

31240

含有化合物的食物

食物id	食物名称
137	Anise
1	Angelica
445	American pokeweed
192	American cranberry
319	American butterfish
289	Amaranth
412	Alpine sweetvetch
148	Almond
288	Allspice
5	Allium
287	Alfalfa
551	Alaska wild rhubarb
385	Alaska blueberry
577	Agave
285	Agar
198	Adzuki bean
283	Acorn
282	Acerola
281	Abiyuch
280	Abalone