3-methylglutaconyl-CoA

Chemical Formula:

C₂₇H₃₇N₇O₁₉P₃S

Molecular Weight:

888.606 Daltons

Monoisotopic Mass:

893.1469024244999 Daltons

SMILES:

CC(=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-])CC(=O)[O-]

InChI:

1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-9+/t15-,20-,21-,22+,26-/m1/s1

InChIKey:

GXKSHRDAHFLWPN-RKYLSHMCSA-I

Synonyms

trans-3-methylglutaconyl-CoA
(E)-3-methylglutaconyl-1-CoA

Databases

MetaCyc: TRANS-3-METHYL-GLUTACONYL-COA

ChEBI: 15488

PubChem (CID): 90657229

HMDB: HMDB01057

KEGG: C03231

Reactome: 70772

Seed: cpd02068

MetaNetX: MNXM91417