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sinigrin(1-)

AlkaPlorer ID: AK003651

Synonym: 'Allyl glucosinolate', 'sinigrin', '2-Propenyl glucosinolate', '1-S-N-(sulfonatooxy)but-3-enimidoyl-1-thio-beta-D-glucopyranose', 'Allylglucosinolate potassium salt', '2-Propenyl glucosinolate potassium salt', 'sinigrin anion', 'Sinigrin', 'allylglucosinolate', '2-Phenylethyl glucosinolate'

IUPAC Name: [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Structure

SMILES: C=CC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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InChI: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5-,7-,8+,9-,10+/m1/s1

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InChIKey: PHZOWSSBXJXFOR-PTGZALFTSA-M

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Properties Information

Molecule Weight: 358.37

TPSA？: 168.93999999999997

MolLogP？: -2.1141

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001760 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C=CC/C(=N\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O enzymemap_50591
AKRT001761 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C=CC/C(S)=N\OS(=O)(=O)O enzymemap_59519
AKRT001762 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C=CC/C(S)=N\OS(=O)(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O None
AKRT001763 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O enzymemap_59519
AKRT001764 C=CC/C(S)=N\OS(=O)(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNXR175952