2-descarboxy-betanidin

Chemical Formula:

C₁₇H₁₅N₂O₆

Molecular Weight:

343.315 Daltons

Monoisotopic Mass:

345.10866128870003 Daltons

SMILES:

C(C=C1(CC(NC(=C1)C(=O)[O-])C([O-])=O))=[N+]2(CCC3(C=C(C(=CC2=3)O)O))

InChI:

1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/p-1/t12-/m0/s1

InChIKey:

GHQCCRRSVBDNAW-LBPRGKRZSA-M

Databases

MetaCyc: CPD-8854

PubChem (CID): 25246167 135926620

Seed: cpd17854

ChEBI: 81320

MetaNetX: MNXM14235

KEGG: C17757