glucoraphanin(1-)
AlkaPlorer ID: AK021122
Synonym: 'Glucoraphanin', '4-Methylsulphinylbutyl glucosinolate', '4-Methylsulfinylbutylglucosinolate potassium salt', '4-Methylsulfinylbutyl glucosinolate', 'glucoraphanin'
IUPAC Name: [(Z)-[5-[(S)-methylsulfinyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
Structure
SMILES: 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
InChI: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25+/m1/s1
InChIKey: GMMLNKINDDUDCF-CHWVLRCNSA-M
Reference
LOTUS: LTS0038268
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Raphanus sativus | Raphanus | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Phytolacca acinosa | Phytolacca | Phytolaccaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Phytolacca americana | Phytolacca | Phytolaccaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 436.50600000000014
TPSA？: 186.01
MolLogP？: -2.1413999999999973
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|