trans-2,3-dehydroadipyl-coA

Chemical Formula:

C₂₇H₃₇N₇O₁₉P₃S

Molecular Weight:

888.606 Daltons

Monoisotopic Mass:

893.1469024244999 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(C=CCCC(=O)[O-])=O)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/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4+/t15-,20-,21-,22+,26-/m1/s1

InChIKey:

ZFXICKRXPZTFPB-KCQRSJHASA-I

Synonyms

cis-2,3-didehydroadipyl-CoA
2,3-didehydroadipyl-CoA

Databases

MetaCyc: TRANS-23-DEHYDROADIPYL-COA

ChEBI: 71044

PubChem (CID): 70679154

HMDB: HMDB60392

KEGG: C14144

MetaNetX: MNXM722842