betanin

Chemical Formula:

C₂₄H₂₄N₂O₁₃

Molecular Weight:

548.459 Daltons

Monoisotopic Mass:

551.1513139644001 Daltons

SMILES:

C(C=C1(CC(NC(C([O-])=O)=C1)C([O-])=O))=[N+]2(C(CC3(C=C(C(=CC2=3)O)OC4(C(C(C(C(O4)CO)O)O)O)))C([O-])=O)

InChI:

1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-2/t12-,14-,17+,18+,19-,20+,24+/m0/s1

InChIKey:

DHHFDKNIEVKVKS-FMOSSLLZSA-L

Synonyms

Beetroot Red
E162
betanidin 5-O-β-glucoside

Databases

MetaCyc: CPD-8654

PubChem (CID): 90657360

HMDB: HMDB29408

KEGG: C08540

Seed: cpd05447

MetaNetX: MNXM3931

ChEBI: 3080