CYCLOHEXANECARBOXYL-COENZYME A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H46N7O17P3S
Molecular Weight	877.688
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CYCLOHEXANECARBOXYL-COENZYME A

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=C(N)N=CN=C23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4CCCCC4

InChI

InChIKey=QRSKGVRHSLILFG-TYHXJLICSA-N

InChI=1S/C28H46N7O17P3S/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/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(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	C28H46N7O17P3S
Molecular Weight	877.688
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 `Sat Dec 16 11:16:11 GMT 2023` Edited by `admin` on `Sat Dec 16 11:16:11 GMT 2023`
Record UNII	HBW774Y7U5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CYCLOHEXANECARBOXYL-COENZYME A

Common Name

English

CYCLOHEXANE-1-CARBONYL-COA

Common Name

English

COENZYME A, S-CYCLOHEXANECARBOXYLATE

Common Name

English

(CYCLOHEXYLCARBONYL)COENZYME A

Common Name

English

(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-2-(((((((3R)-3-((2-((2-(CYCLOHEXANECARBONYLSULFANYL)ETHYL)CARBAMOYL)ETHYL)CARBAMOYL)-3-HYDROXY-2,2-DIMETHYLPROPOXY)(HYDROXY)PHOSPHORYL)OXY)(HYDROXY)PHOSPHORYL)OXY)METHYL)-4-HYDROXYOXOLAN-3-YL)OXY)PHOSPHONIC ACID

Systematic Name

English

CYCLOHEXANECARBONYL-COA

Common Name

English

Code System Code Type Description

FDA UNII

HBW774Y7U5