2-oxepin-2(3H)-ylideneacetyl-CoA

Chemical Formula:

C₂₉H₃₈N₇O₁₈P₃S

Molecular Weight:

897.637 Daltons

Monoisotopic Mass:

901.1519878024 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C=C1(CC=CC=CO1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]

InChI:

1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12+/t18-,22-,23-,24+,28-/m1/s1

InChIKey:

ZQZCWPBSHHYCMM-INZOJRBRSA-J

Synonyms

oxepin-CoA

Databases

MetaCyc: CPD0-2363

PubChem (CID): 122706391

ChEBI: 63252

Seed: cpd21214

MetaNetX: MNXM2851

KEGG: C19975