isonicotinate acyl-NADH adduct

Chemical Formula:

C₂₇H₃₀N₈O₁₅P₂

Molecular Weight:

768.526 Daltons

Monoisotopic Mass:

770.1462354203 Daltons

SMILES:

C6(=NC=CC(C(C1(C=CN(C=C1C(N)=O)C5(OC(COP(=O)([O-])OP(=O)([O-])OCC2(OC(C(O)C(O)2)N4(C=NC3(C(N)=NC=NC=34))))C(O)C(O)5)))=O)=C6)

InChI:

1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/p-2/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1

InChIKey:

GZPCDCKLGMEXOS-HZLQZMKMSA-L

Synonyms

isoniazid-NADH adduct
INH-NADH adduct
isonicotinyl-NAD

Databases

MetaCyc: CPD-20008

PubChem (CID): 129320363