Molecule

glucotropeolin(1-)

AlkaPlorer ID: AK007113

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: [(E)-[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-])O/N=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/b15-10-/t9-,11-,12+,13-,14+/m1/s1

InChIKey: QQGLQYQXUKHWPX-RFEZBLSLSA-M

Reference

Investigation of the Tuber Constituents of Maca (<i>Lepidium meyenii</i>Walp.)

PubChem CID: 21600402

CAS: 499-26-3

LOTUS: LTS0036398

SuperNatural Ⅲ: SN0312291-05

NPASS: NPC172801

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Carica papaya	Carica	Caricaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Persicaria tinctoria	Persicaria	Polygonaceae	Caryophyllales	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
AKRT023896	O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>O=S(=O)(O)O/N=C(\[S-])Cc1ccccc1	RXN-12024
AKRT023897	O=S(=O)(O)O/N=C(/Cc1ccccc1)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-12024
AKRT023905	O=S(=O)(O)O/N=C(\[S-])Cc1ccccc1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MNXR176248
AKRT024830	OC[C@H]1O[C@@H](S/C(Cc2ccccc2)=N\O)[C@H](O)[C@@H](O)[C@@H]1O>>O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	RXN-4606