C30 mycocerosyl-CoA

Chemical Formula:

C₅₁H₉₀N₇O₁₇P₃S

Molecular Weight:

1198.29 Daltons

Monoisotopic Mass:

1201.5639748495 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCC(C)CC(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/C51H94N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(2)29-37(3)30-38(4)31-39(5)50(63)79-28-27-53-41(59)25-26-54-48(62)45(61)51(6,7)33-72-78(69,70)75-77(67,68)71-32-40-44(74-76(64,65)66)43(60)49(73-40)58-35-57-42-46(52)55-34-56-47(42)58/h34-40,43-45,49,60-61H,8-33H2,1-7H3,(H,53,59)(H,54,62)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/t36-,37-,38-,39-,40-,43-,44-,45+,49-/m1/s1

InChIKey:

XDTYJHCXTLRSAO-NLRWLONQSA-J

Databases

MetaCyc: CPD-18576

PubChem (CID): 122706015