Chenodeoxyglycocholoyl-CoA

Molecular Formula: C45H74N7O19P3S


InChI: InChI=1/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24u,25-,26+,27u,28u,29u,30+,31+,34u,36+,37+,38?,42+,44-,45+/m0/s1/f/h47-48,60-61,63,65H,46H2

InChIKey: InChIKey=IIWDDMINEZBCTG-DORNFEPQDD
SMILES: CC(CCC(=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:
    Chenodeoxyglycocholoyl-CoA
    C05461
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-[2-[4-[(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]pentanoylsulfanyl]ethylcarbamoyl]ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 440685
    PubChem ID 7821