crotonyl-CoA

Chemical Formula:

C₂₅H₃₆N₇O₁₇P₃S

Molecular Weight:

831.577 Daltons

Monoisotopic Mass:

835.1414231161 Daltons

SMILES:

CC=CC(SCCNC(CCNC(C(C(COP(=O)([O-])OP(OCC1(OC(C(C1OP([O-])([O-])=O)O)N3(C=NC2(C(=NC=NC=23)N))))([O-])=O)(C)C)O)=O)=O)=O

InChI:

1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20?,24-/m1/s1

InChIKey:

KFWWCMJSYSSPSK-BOGFJHSMSA-J

Synonyms

crotonyl-S-CoA
crotonyl-coenzyme A
crotonoyl-CoA
2-butenoyl-CoA
trans-but-2-enoyl-CoA
but-2-enoyl-CoA
trans-butyr-2-enoyl-CoA
(E)-but-2-enoyl-CoA
(2E)-But-2-enoyl-CoA

Databases

MetaCyc: CROTONYL-COA

BiGG: b2coa

MetaboLights: MTBLC57332

HMDB: HMDB02009

ChEBI: 57332 15473 36926

PubChem (CID): 25245057 45266565

KEGG: C00877

UMBBD-Compounds: c0032

CAS: 102680-35-3

PupChem (SID): 4133

LIPID MAPS: LMFA07050307

NIKKAJI: J1.040.164J J298.590J J808.602H

Seed: cpd00650

MetaNetX: MNXM214