Betalains
(2R)-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
Molecular Identity
Betalains
(2R)-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate
PubChem CID: 56841626
2D Structure
Properties
C24H26N2O13
Molecular Formula
550.50
Molecular Weight
g/mol
550.1435
Exact Mass
Da
-0.9
XLogP
Drug-like (Lipinski: < 5)
249
TPSA
May have limited oral absorption
8
H-Bond Donors
14
H-Bond Acceptors
1070
Complexity
SMILES
Canonical SMILES
SMILES: C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)OIsomeric SMILES
SMILES: C1[C@@H]([N+](=C/C=C/2\CC(NC(=C2)C(=O)O)C(=O)O)C3=CC(=C(C=C31)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)[O-]Synonyms(10)
Betalains37279-84-8DTXSID80190731BetalainRefChem:119537CHEBI:22861DTXCID20113222(2R)-1-((2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-ium-2-carboxylate(1E,2R)-1-[(2E)-2-(2,6-Dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene]-5-(alpha-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate(1e,2r)-1-[(2e)-2-(2,6dicarboxy-2,3-dihydro-4(1h)pyridinylidene)ethylidene]-5(alpha-d-glucopyranosyloxy)-6hydroxy-2,3-dihydro-1hindolium-2-carboxylate
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Betalains
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