Prebetanin

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Basic information

CAS: 13798-16-8
Standard SMILES: O=C(O)C1=C/C(=C/C=[N+]2c3cc(O)c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)C[C@H](C(=O)O)N1
InChIKey: OZXPZOHWSFDUDY-RYGANQNKSA-N
Molecular formula: C24H26N2O16S
Average molar mass: 630.5 g/mol
Monoisotopic mass: 630.10030392

Overview

Prebetanin is a betalain and a glycoside. It is functionally related to a betanidin.

Names & identifiers

Preferred name: Prebetanin
IUPAC: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Names & synonyms

Prebetanin[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfateC08567CHEBI:8367SCHEMBL29743595DTXSID20422528Q27108061(1E,2S)-2-Carboxy-1-{(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indol-1-ium-5-yl 6-O-sulfonato-beta-D-glucopyranoside

Database identifiers

CAS: 13798-16-8
PubChem CID: 6325833
DTXSID: DTXSID20422528
ChEBI: CHEBI:8367

Properties

Computed structural properties

XLogP: -2.5
Topological polar surface area: 301 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 17
Rotatable bonds: 8
Heavy atoms: 43
Formal charge: 0
Complexity: 1,300

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Compound notes

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