3-oxo-lignoceroyl-CoA

Chemical Formula:

C₄₅H₇₆N₇O₁₈P₃S

Molecular Weight:

1128.113 Daltons

Monoisotopic Mass:

1131.4493390222 Daltons

SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1(C(OP(=O)([O-])[O-])C(O)C(O1)N3(C=NC2(C(N)=NC=NC=23))))=O

InChI:

1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t34-,38-,39-,40+,44-/m1/s1

InChIKey:

JJSJTIWFKNSCHC-JBKAVQFISA-J

Synonyms

3-oxotetracosanoyl-CoA

Databases

MetaCyc: CPD-14273

RefMet: 3-oxotetracosanoyl-CoA

PubChem (CID): 71581078

ChEBI: 73977

Seed: cpd24264

HMDB: HMDB60238

MetaNetX: MNXM36773