(25R)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA

(25<i>R</i>)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA




Chemical Formula:
C48H76N7O20P3S
Molecular Weight:
1196.145 Daltons
Monoisotopic Mass:
1199.4391682664002 Daltons
SMILES:
CC(CCCC(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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,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+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey:
MNYDLIUNNOCPHG-FJWDCHQMSA-J

Synonyms
  • 3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA
  • (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA
  • (25R)-trihydroxy-5β-cholestanoyl-CoA
  • (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA
  • trihydroxycoprostanoyl-CoA

Databases
MetaCyc:  CPD-71
MetaboLights:  MTBLC58677
HMDB:  HMDB60305
ChEBI:  58677
PubChem (CID):  45266721
KEGG:  C15613
Seed:  cpd11262
MetaNetX:  MNXM549