7α-hydroxy-3-oxochol-4-en-24-oyl-CoA
Chemical Formula:
C45H66N7O19P3S
Molecular Weight:
1134.033 Daltons
Monoisotopic Mass:
1137.3660033233 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)CC4(=CC(=O)CCC(C)4[CH](CCC(C)56)7))))
InChI:
1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(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/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(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-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-18820
ChEBI:
140636
PubChem (CID):
122706220
MetaNetX:
MNXM163698
KEGG:
C21471