3,22-dioxochol-4-en-24-oyl-CoA
Chemical Formula:
C45H64N7O19P3S
Molecular Weight:
1132.017 Daltons
Monoisotopic Mass:
1135.3503532591 Daltons
SMILES:
CC(C(=O)CC(=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]6(CC[CH]7([CH]5(CCC4(=CC(=O)CCC(C)4[CH]5CCC(C)67))))
InChI:
1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1
InChIKey:
Databases
MetaCyc:
CPD-13699
ChEBI:
86014
PubChem (CID):
90658756
Seed:
cpd24005
MetaNetX:
MNXM9940