Thca-CoA

Molecular Formula: C₄₉H₈₂N₇O₂₀P₃S

InChI: InChI=1/C49H82N7O20P3S/c1-26(29-11-12-30-36-31(19-34(59)49(29,30)7)48(6)15-13-28(57)20-47(48,5)21-32(36)58)9-8-10-27(2)45(64)80-18-17-51-35(60)14-16-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-33-39(75-77(65,66)67)38(61)44(74-33)56-25-55-37-41(50)53-24-54-42(37)56/h24-34,36,38-40,44,57-59,61-62H,8-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,27u,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2

InChIKey: InChIKey=JGOKHZUIDWSGGR-VFBNPQGBDT
SMILES: CC(CCCC(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:15493
    S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate
    S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A
    Thca-CoA
    3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA
    3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-
    3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl
    3,7,12-Trihydroxycholestan-26-oyl-coa
    3,7,12-Trihydroxy-5beta-cholestanoyl-CoA
    [(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-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 11966116
    PubChem ID 8143268