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4-Hydroxy-3-(hydroxymethyl)-2-butenoic acid; Nitrile

AlkaPlorer ID: AK120109

Synonym: 4-Hydroxy-3-(hydroxymethyl)-2-butenenitrile, 3-Cyano-2-(hydroxymethyl)-2-propen-1-ol, 2-(Cyanomethylene)-1,3-propanediol

IUPAC Name: 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile

Structure

SMILES: N#CC=C(CO)CO

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InChI: InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2

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InChIKey: DIBCQZAAUOUKOX-UHFFFAOYSA-N

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Reference

PubChem CID: 5316227

CAS: 29768-68-1

SuperNatural Ⅲ: SN0066304

NPASS: NPC257956

COCONUT: CNP0217977

Source

Species Genus Family Order Class Phylum Kingdom Domain
Cardiospermum halicacabum Cardiospermum Sapindaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 113.116

TPSA？: 64.25

MolLogP？: -0.5790200000000001

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001311 C/C(=C/C#N)CO>>N#CC=C(CO)CO RXN-20865
AKRT005403 CC(C)C/C=N/O>>N#CC=C(CO)CO RXN-20911
AKRT015604 N#CC=C(CO)CO.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>N#C/C=C(/CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O RXN-20866