C32-mycoketide-CoA

Chemical Formula:

C₅₃H₉₆N₇O₁₆P₃S

Molecular Weight:

1212.36 Daltons

Monoisotopic Mass:

1215.61601042 Daltons

SMILES:

CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCSCCNC(=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-]

InChI:

1S/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/p-4/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1

InChIKey:

XEQRLCPNMYHQRE-LSJFIEPISA-J

Synonyms

4,8,12,16,20-pentamethylheptacosanoyl-CoA

Databases

MetaCyc: CPD-18606

PubChem (CID): 102515132 135397990

MetaNetX: MNXM164632