Summary

IMPPAT Phytochemical identifier: IMPHY007813

Phytochemical name: (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate;2-hydroxyethyl(trimethyl)azanium

Synonymous chemical names:
choline ascorbate

External chemical identifiers:
CID:54681543

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Chemical structure information

SMILES:
[O-]C[C@@H](C1OC(=O)C(=C1O)O)O.OCC[N+](C)(C)C

InChI:
InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1

InChIKey:
FSJVVVCZSRCTBM-HXPAKLQESA-N

DeepSMILES:
[O-]C[C@@H]COC=O)C=C5O))O)))))O.OCC[N+]C)C)C

Functional groups:
CO, C[N+](C)(C)C, C[O-], O=C1OCC(O)=C1O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Quaternary ammonium salts

NP-Likeness score: 1.564

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Chemical structure download