amaranthin

Chemical Formula:

C₃₀H₃₂N₂O₁₉

Molecular Weight:

724.585 Daltons

Monoisotopic Mass:

728.1912269859 Daltons

SMILES:

C(O)C2(C(O)C(O)C(OC1(C(C(C(C(O1)C([O-])=O)O)O)O))C(O2)OC3(=C(O)C=C5(C(=C3)CC(C([O-])=O)[N+](=CC=C4(C=C([N+]C(C(=O)[O-])C4)C(=O)[O-]))5)))

InChI:

1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

InChIKey:

ATSKDYKYMQVTGH-POBNKHOBSA-L

Synonyms

betanidin 5-O-sophorobiuronic acid
betanidin 5-O-β-[1"->2']-glucosyluronate-β-glucoside

Databases

MetaCyc: CPD-8658

PubChem (CID): 90657865

MetaboLights: MTBLC2621

HMDB: HMDB29406

ChEBI: 2621

KEGG: C08537

Seed: cpd05444

MetaNetX: MNXM4465