3-Indolylmethyl glucosinolate
AlkaPlorer ID: AK302543
Synonym: Glucobrassicin
IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Structure
SMILES: O=S(=O)(O)O/N=C(\CC1=CNC2=CC=CC=C12)SC1OC(CO)C(O)C(O)C1O
InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+
InChIKey: DNDNWOWHUWNBCK-LDADJPATSA-N
Reference
Glucosinolates of wild and cultivated Brassica species
PubChem CID: 9601691
CAS: 4356-52-9
LOTUS: LTS0251305
NPASS: NPC65680
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Moricandia arvensis | Moricandia | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Raphanus | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 448.47500000000014
TPSA？: 181.9
MolLogP？: -0.6235999999999999
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|