Phenylacetyl CoA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H42N7O17P3S
Molecular Weight	885.667
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C2N=CN=C3N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4

InChI

InChIKey=ZIGIFDRJFZYEEQ-CECATXLMSA-N

InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H42N7O17P3S
Molecular Weight	885.667
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 06:42:31 GMT 2025` Edited by `admin` on `Wed Apr 02 06:42:31 GMT 2025`
Record UNII	CNJ7ZS9RVB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Acetic acid, phenylthio-, S-ester with coenzyme

Preferred Name

English

Phenylacetyl CoA

Common Name

English

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-(2-phenylacetyl)sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Systematic Name

English

Phenylacetyl coenzyme A

Common Name

English

Coenzyme A, S-(benzeneacetate)

Common Name

English

Code System Code Type Description

PUBCHEM

165620