4-hydroxyglucobrassicin
AlkaPlorer ID: AK021355
Synonym: '4-Hydroxyglucobrassicin', '4-Ohimg', '4-hydroxyglucobrassicin anion', '4-hydroxyindol-3-ylmethylglucosinolate', '4-hydroxy-3-indolylmethyl-glucosinolate', '4-Hydroxy-3-indolylmethylglucosinolate', '4-hydroxyglucobrassicin(1-)'
IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
Structure
SMILES: O=S(=O)(O)O/N=C(/CC1=CNC2=CC=CC(O)=C12)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m0/s1
InChIKey: CSMYCLLHRFFFLG-VPKYJCKOSA-N
Reference
Novel indole-type glucosinolates from woad (Isatis tinctoria L.)
PubChem CID: 172929912
LOTUS: LTS0053055
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Isatis tinctoria | Isatis | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 464.47400000000016
TPSA？: 202.13
MolLogP？: -0.918
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|