C29-mycolipanoyl-CoA

Chemical Formula:

C₅₀H₈₈N₇O₁₇P₃S

Molecular Weight:

1184.263 Daltons

Monoisotopic Mass:

1187.5483247853 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(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-])=O

InChI:

1S/C50H92N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(2)30-37(3)31-38(4)49(62)78-29-28-52-40(58)26-27-53-47(61)44(60)50(5,6)33-71-77(68,69)74-76(66,67)70-32-39-43(73-75(63,64)65)42(59)48(72-39)57-35-56-41-45(51)54-34-55-46(41)57/h34-39,42-44,48,59-60H,7-33H2,1-6H3,(H,52,58)(H,53,61)(H,66,67)(H,68,69)(H2,51,54,55)(H2,63,64,65)/p-4/t36-,37-,38-,39+,42+,43+,44-,48+/m0/s1

InChIKey:

KWGSDKMGXNJFMR-PWHGEVOMSA-J

Databases

MetaCyc: CPD-18571

PubChem (CID): 122706223