betanidin

Chemical Formula:

C₁₈H₁₄N₂O₈

Molecular Weight:

386.317 Daltons

Monoisotopic Mass:

389.0984905329 Daltons

SMILES:

C(=[N+]1(C(C([O-])=O)CC2(=C1C=C(O)C(O)=C2)))C=C3(C=C(C(=O)[O-])NC(C([O-])=O)C3)

InChI:

1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p-2/t11-,13-/m0/s1

InChIKey:

XHJKHSXHWJCBLX-AAEUAGOBSA-L

Synonyms

betanidin radical
2,6-Pyridinedicarboxylic acid

Databases

MetaCyc: CPD-8653

HMDB: HMDB29407

DRUGBANK: DB00217

PubChem (CID): 25245506 135926591

ChEBI: 3079

KEGG: C08539

Seed: cpd05446

MetaNetX: MNXM44204