Benzoyl coenzyme A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H40N7O17P3S
Molecular Weight	871.64
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)C4=CC=CC=C4

InChI

InChIKey=VEVJTUNLALKRNO-TYHXJLICSA-N

InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C28H40N7O17P3S
Molecular Weight	871.64
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 11:29:24 GMT 2025` Edited by `admin` on `Wed Apr 02 11:29:24 GMT 2025`
Record UNII	94E93R5B3D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Benzoyl CoA

Preferred Name

English

Benzoyl coenzyme A

Common Name

English

Coenzyme A, S-benzoate

Common Name

English

Code System Code Type Description

CHEBI

15515