Molecule

glucotropeolin(1-)

AlkaPlorer ID: AK007114

Synonym: 'Benzyl glucosinolate', '1,6-Dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,7-dimethoxy-2-(3-methylbut-2-enyl) xanthone', '', 'Glucotropaeolin', 'glucotropeolin anion', 'glucotropeolin', 'Benzylglucosinolate potassium salt', 'Benzylglucosinolate', 'Glucotropeolin', 'benzylglucosinolate', 'Tropaeolin'

IUPAC Name: [[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Structure

SMILES: O=S(=O)([O-])ON=C(CC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/t9-,11-,12+,13-,14+/m1/s1

InChIKey: QQGLQYQXUKHWPX-LPUQOGTASA-M

Reference

PubChem CID: 656497

NPASS: NPC57975

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Astilbe thunbergii	Astilbe	Saxifragaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Strychnos angolensis	Strychnos	Loganiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Litsea akoensis	Litsea	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Persicaria tinctoria	Persicaria	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Triumfetta rhomboidea	Triumfetta	Malvaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Parmelia saxatilis	Parmelia	Parmeliaceae	Lecanorales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Cinnamomum glanduliferum	Cinnamomum	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Impatiens textorii	Impatiens	Balsaminaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Combretum hereroense	Combretum	Combretaceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 408.4300000000001

TPSA？: 168.94

MolLogP？: -1.4475000000000002

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT024831	OC[C@H]1O[C@@H](S/C(Cc2ccccc2)=N\O)[C@H](O)[C@@H](O)[C@@H]1O>>O=S(=O)(O)ON=C(Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	R03214