CHEBI:27379

Molecular Formula: C₄₉H₈₀N₇O₂₁P₃S

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-,26u,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-GIDNDVKMDV
SMILES: CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7(C6(CCC(C7)O)C)C)O)O)C

Names:
    CHEBI:27379
    3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA
    3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
    3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-[2-[(6R)-2-methyl-3-oxo-6-[(3R,5S,7R,8S,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 11966186
    PubChem ID 17425056