3-Methylcrotonyl CoA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H42N7O17P3S
Molecular Weight	849.635
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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

InChI

InChIKey=BXIPALATIYNHJN-ZMHDXICWSA-N

InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

3-Methylcrotonyl CoA

Common Name

English

Coenzyme A, S-(3-methyl-2-butenoate)

Preferred Name

English

?-Methylcrotonylcoenzyme A

Common Name

English

S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-methylbut-2-enethioate

Systematic Name

English

Coenzyme A, S-(3-methylcrotonate)

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID801343051

Created by admin on Wed Apr 02 05:49:12 GMT 2025 , Edited by admin on Wed Apr 02 05:49:12 GMT 2025

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PUBCHEM

9549326

Created by admin on Wed Apr 02 05:49:12 GMT 2025 , Edited by admin on Wed Apr 02 05:49:12 GMT 2025

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FDA UNII

SZF9DF83AS

Created by admin on Wed Apr 02 05:49:12 GMT 2025 , Edited by admin on Wed Apr 02 05:49:12 GMT 2025

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CAS

6712-03-4

Created by admin on Wed Apr 02 05:49:12 GMT 2025 , Edited by admin on Wed Apr 02 05:49:12 GMT 2025

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SUBSTANCE RECORD


					SZF9DF83AS

3-Methylcrotonyl CoA