lithocholoyl-CoA
Chemical Formula:
C45H70N7O18P3S
Molecular Weight:
1122.065 Daltons
Monoisotopic Mass:
1125.4023888296 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-])C5(CC[CH]6([CH]7(CC[CH]4(CC(O)CCC(C)4[CH](CCC(C)56)7))))
InChI:
1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29?,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey:
Databases
MetaCyc:
CPD-10557
PubChem (CID):
90658805
Seed:
cpd22718
HMDB:
HMDB62740
MetaNetX:
MNXM157457
KEGG:
C21449