3-oxocholoyl-CoA

Chemical Formula:

C₄₅H₆₈N₇O₂₀P₃S

Molecular Weight:

1152.048 Daltons

Monoisotopic Mass:

1155.3765680096 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(O)C[CH]4(CC(=O)CCC(C)4[CH](CC(O)C(C)56)7))))

InChI:

1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23?,24-,26+,27-,28-,29+,30+,31-,34-,36+,37+,38-,42+,44-,45+/m0/s1

InChIKey:

DABYNUYNLLSQQV-KAUGXPJNSA-J

Synonyms

7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA

Databases

MetaCyc: 3-OXO-CHOLYL-COA

PubChem (CID): 90658790 126843486

ChEBI: 136700

Seed: cpd22039

MetaNetX: MNXM10094