3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA

InChI: InChI=1/C49H80N7O21P3S/c1-25(28-9-10-29-36-30(18-34(60)49(28,29)7)48(6)14-12-27(57)19-47(48,5)20-32(36)59)8-11-31(58)26(2)45(65)81-17-16-51-35(61)13-15-52-43(64)40(63)46(3,4)22-74-80(71,72)77-79(69,70)73-21-33-39(76-78(66,67)68)38(62)44(75-33)56-24-55-37-41(50)53-23-54-42(37)56/h23-30,32-34,36,38-40,44,57,59-60,62-63H,8-22H2,1-7H3,(H,51,61)(H,52,64)(H,69,70)(H,71,72)(H2,50,53,54)(H2,66,67,68)/t25-,26?,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,66-67,69,71H,50H2

InChIKey: InChIKey=PTYXOOQMSFGNME-WMVHLQSQDC
SMILES: [H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@@]4([H])CC[C@@]5([H])[C@]6([H])[C@H](O)C[C@]7(C)C[C@H](O)CC[C@]7(C)[C@@]6([H])C[C@H](O)[C@]45C

Names:
    3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA
    3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

Registries:
    PubChem CID 440690
    ChEBI 27379
    Kegg C05467
    PubChem ID 7827