chenodeoxycholoyl-CoA

Chemical Formula:

C₄₅H₇₀N₇O₁₉P₃S

Molecular Weight:

1138.065 Daltons

Monoisotopic Mass:

1141.3973034517 Daltons

SMILES:

CC(CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])[CH]5(CC[CH]6([CH]7(C(O)C[CH]4(CC(O)CCC(C)4[CH](CCC(C)56)7))))

InChI:

1S/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)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1

InChIKey:

IIWDDMINEZBCTG-RUAADODMSA-J

Synonyms

chenodeoxychololyl-CoA
3α,7α-dihydroxy-5β-cholanoyl-CoA

Databases

MetaCyc: CPD-10556

PubChem (CID): 53477637

ChEBI: 62989

Seed: cpd03164

MetaNetX: MNXM834

KEGG: C05337