3-oxooctanoyl-CoA

Chemical Formula:

C₂₉H₄₄N₇O₁₈P₃S

Molecular Weight:

903.684 Daltons

Monoisotopic Mass:

907.1989379949999 Daltons

SMILES:

CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]

InChI:

1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

WPIVBCGRGVNDDT-CECATXLMSA-J

Databases

MetaCyc: CPD0-2106

RefMet: 3-oxooctanoyl-CoA

BiGG: 3oocoa

HMDB: HMDB03941

ChEBI: 62619

PubChem (CID): 46173417

KEGG: C05267

Reactome: 77328

Seed: cpd03121

MetaNetX: MNXM706