C32 mycocerosyl-CoA

Chemical Formula:

C₅₃H₉₄N₇O₁₇P₃S

Molecular Weight:

1226.344 Daltons

Monoisotopic Mass:

1229.5952749779003 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCCC(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/C53H98N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38(2)31-39(3)32-40(4)33-41(5)52(65)81-30-29-55-43(61)27-28-56-50(64)47(63)53(6,7)35-74-80(71,72)77-79(69,70)73-34-42-46(76-78(66,67)68)45(62)51(75-42)60-37-59-44-48(54)57-36-58-49(44)60/h36-42,45-47,51,62-63H,8-35H2,1-7H3,(H,55,61)(H,56,64)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/t38-,39-,40-,41-,42-,45-,46-,47+,51-/m1/s1

InChIKey:

IRQFBHFINSFTGC-TUYCVSMVSA-J

Databases

MetaCyc: CPD-18577

PubChem (CID): 122706237