3α,7α-dihydroxy-24-oxo-5β-cholestanoyl CoA
Chemical Formula:
C48H74N7O20P3S
Molecular Weight:
1194.129 Daltons
Monoisotopic Mass:
1197.4235182022 Daltons
SMILES:
CC(CCC(=O)C(C)C(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-])=O)[CH]4(CC[CH]5(C(C)4CC[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7))))
InChI:
1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-10591
PubChem (CID):
102515208
ChEBI:
87704
HMDB:
HMDB06896
KEGG:
c05449
Seed:
cpd22729
MetaNetX:
MNXM164273