12α-hydroxy-3-oxochol-4,6-dien-24-oyl-CoA

Chemical Formula:

C₄₅H₆₄N₇O₁₉P₃S

Molecular Weight:

1132.017 Daltons

Monoisotopic Mass:

1135.3503532591 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](CC(O)C(C)56)7))))

InChI:

1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24?,27-,28+,29-,30-,31+,32-,36+,37+,38-,42+,44-,45+/m0/s1

InChIKey:

XXRCPHNWDYEHBJ-IYOJCMCKSA-J

Synonyms

3-oxo-Δ^4,6-choloyl-CoA

Databases

MetaCyc: 3-OXO-DELTA46-CHOLYL-COA

PubChem (CID): 90657826 121596242

ChEBI: 132978

Seed: cpd22042

MetaNetX: MNXM10103