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CHEBI:5415 - glucoraphanin(1−)

ChEBI IDCHEBI:5415
ChEBI Nameglucoraphanin(1−)
Stars
ASCII Nameglucoraphanin(1-)
DefinitionA glucosinolate that is the conjugate base of glucoraphanin.
Last Modified29 October 2021
DownloadsMolfile
FormulaC12H22NO10S3
Net Charge-1
Average Mass436.506
Monoisotopic Mass436.04113
SMILESCS(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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
InChIKeyGMMLNKINDDUDCF-BYNGITTOSA-M
Species of MetaboliteComponentSourceComments
Brassica oleracea var. italica (ncbitaxon:36774) - PubMed (23110644)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
glucoraphanin(1−) (CHEBI:5415) has functional parent butylglucosinolate (CHEBI:36448)
glucoraphanin(1−) (CHEBI:5415) is a (Z)-glucosinolate(1−) (CHEBI:183098)
glucoraphanin(1−) (CHEBI:5415) is a glucosinolate (CHEBI:24279)
glucoraphanin(1−) (CHEBI:5415) is conjugate base of glucoraphanin (CHEBI:79311)
Incoming Relation(s)
(Z)-4-methylsufinylbutyl-N-(sulfonatooxy)methanimidothioate (CHEBI:183093) has functional parent glucoraphanin(1−) (CHEBI:5415)
glucoraphanin (CHEBI:79311) is conjugate acid of glucoraphanin(1−) (CHEBI:5415)
IUPAC Name 
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
UniProt Name  Source
glucoraphaninUniProt
Registry NumbersSources
Reaxys:6754088Reaxys