3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA

Molecular Formula: C₄₈H₇₈N₇O₂₀P₃S

InChI: InChI=1/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)/t25u,26u,27-,28+,29u,30u,31u,33+,34+,36u,38+,39+,40?,44+,47-,48+/m0/s1/f/h50-51,64-65,67,69H,49H2

InChIKey: InChIKey=QWTJBRPOHKIMDT-VUFRLLLVDT
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(CCC6C5C(CC7C6(CCC(C7)O)C)O)C

Names:
    C05449
    3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-[2-[6-[(3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxo-heptanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 440676
    PubChem ID 7811