3α,7α,12α-trihydroxy-24-oxo-5-β-cholestanoyl CoA
Chemical Formula:
C48H74N7O21P3S
Molecular Weight:
1210.128 Daltons
Monoisotopic Mass:
1213.4184328243 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)4C(O)C[CH]6([CH]5C(O)C[CH]7(C(C)6CCC(O)C7))))
InChI:
1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey:
Synonyms
- 3-α,7-α,12-α-trihydroxy-24-oxo-5-β-cholestanoyl CoA
- 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA
- 3alpha,7alpha,12alpha-trihydroxy-5beta-24-oxocholestanoyl-CoA
- 3α,7α,12α-trihydroxy-5β-cholest-24-one-CoA
- 24-keto,(25R)-trihydroxycholestanoyl-CoA
Databases
MetaCyc:
CPD-7257
ChEBI:
58507
PubChem (CID):
45266665
HMDB:
HMDB06891
KEGG:
C05467
Reactome:
192339
Seed:
cpd03248
MetaNetX:
MNXM873