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glucoerucin

AlkaPlorer ID: AK003470

Synonym: 'Glucoerucin', '4-Methylthiobutylglucosinolate potassium salt', '4-Methylthiobutyl glucosinolate'

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfanyl-N-sulfooxypentanimidothioate

Structure

SMILES: CSCCCC/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/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

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InChIKey: GKUMMDFLKGFCKH-AHMUMSBHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Raphanus sativus Raphanus Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 421.5150000000001

TPSA？: 166.11

MolLogP？: -0.8143

Number of H-Donors: 5

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
AKRT012127 CSCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O RXNQT-4329
AKRT012128 CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CS(=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O RXNQT-4334
AKRT012129 CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CSCCCC/C(S)=N\OS(=O)(=O)O RXN-18222
AKRT012130 CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>C[S@@](=O)CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O enzymemap_12078
AKRT012131 CSCCCC/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 RXN-18222
AKRT012136 CSCCCC/C(S)=N\OS(=O)(=O)O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O>>CSCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O RXN-18222