3-oxochol-4,6-dien-24-oyl-CoA

Chemical Formula:

C₄₅H₆₄N₇O₁₈P₃S

Molecular Weight:

1116.018 Daltons

Monoisotopic Mass:

1119.3554386370001 Daltons

SMILES:

CC(CCC(=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-])[CH]5(CC[CH]6([CH]7(C=CC4(=CC(=O)CCC(C)4[CH](CCC(C)56)7))))

InChI:

1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

InChIKey:

IQGCDPWHEHJEGO-ABDXREKHSA-J

Synonyms

3-oxo-Δ^4,6-7-deoxy-chenodeoxycholoyl-CoA

Databases

MetaCyc: CPD-18821

ChEBI: 140634

PubChem (CID): 122706504

MetaNetX: MNXM163192

KEGG: C21472