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name Structure Reference Source Properties Activities Metabolism

desulfosinigrin

AlkaPlorer ID: AK087899

Synonym: 'allyldesulfoglucosinolate', '2-propenyldesulfoglucosinolate', '2-propenyl-desulfoglucosinolate'

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxybut-3-enimidothioate

Structure

SMILES: C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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InChI: InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/t5-,7-,8+,9-,10+/m1/s1

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InChIKey: NMXWTQFCMCVSFH-HOQQJHGQSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Eutrema japonicum Eutrema Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 279.314

TPSA？: 122.74000000000002

MolLogP？: -1.1167000000000002

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001816 C=CCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O enzymemap_50464