COUMAROYL-COA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H42N7O18P3S
Molecular Weight	913.677
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	1
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)\C=C\C4=CC=C(O)C=C4

InChI

InChIKey=DMZOKBALNZWDKI-MATMFAIHSA-N

InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C30H42N7O18P3S
Molecular Weight	913.677
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:40:00 GMT 2025` Edited by `admin` on `Wed Apr 02 08:40:00 GMT 2025`
Record UNII	S9S49N6ER4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

COUMAROYL-COA

Common Name

English

(E)-p-Coumaroyl-CoA

Preferred Name

English

Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]

Systematic Name

English

COENZYME A, S-(3-(4-HYDROXYPHENYL)-2-PROPENOATE), (E)-

Systematic Name

English

4-Coumaroyl-CoA

Common Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

119785-99-8