2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl-coA

Chemical Formula:

C₂₉H₄₀N₇O₁₉P₃S

Molecular Weight:

915.652 Daltons

Monoisotopic Mass:

919.1625524887 Daltons

SMILES:

CC(C)(C(O)C(=O)NCCC(=O)NCCSC(CC1(C(C=CC=C1)O)O)=O)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/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t16-,17+,21-,22-,23+,27-,29+/m1/s1

InChIKey:

FGLOXTAZEAOLJK-LEHNLPACSA-J

Synonyms

cis-dihydrodiol derivative of phenylacetyl-CoA

Databases

MetaCyc: CIS-DIHYDRODIOL-DERIV-PHEAC

PubChem (CID): 90658457