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CHEBI:136785 - kaempferol 3-β-gentiobioside

ChEBI IDCHEBI:136785
ChEBI Namekaempferol 3-β-gentiobioside
Stars
ASCII Namekaempferol 3-beta-gentiobioside
DefinitionA kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group.
Last Modified15 March 2018
Submittermwilliams
DownloadsMolfile
FormulaC27H30O16
Net Charge0
Average Mass610.521
Monoisotopic Mass610.15338
SMILES[H][C@@]1(OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKeyBITPRCODIALMOV-DEFKTLOSSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708)
- PubMed (27500669)
- MetaboLights (MTBLS312)
Tribulus terrestris (ncbitaxon:210369) fruit (BTO:0000486) PubMed (19177235)
Polygala japonica (ncbitaxon:690795) leaf (BTO:0000713) PubMed (18825536)
Beta vulgaris subsp. cycla (ncbitaxon:1527200) leaf (BTO:0000713) DOI (10.1021/jf970924e)
Glycine max (ncbitaxon:3847) flower (BTO:0000469) PubMed (17420179)
Cassia alata (ncbitaxon:53923) leaf (BTO:0000713) PubMed (11725550)
Asplenium fontanum subsp. fontanum (ncbitaxon:496881) - PubMed (10854741)
Asplenium foreziense (ncbitaxon:449817) - PubMed (10854741)
Asplenium incisum (ncbitaxon:78463) - PubMed (10854741)
Asplenium obovatum subsp. obovatum (ncbitaxon:1352539) - PubMed (10854741)
Roles Classification
Biological Role:
Brassica napus metabolite  Any plant metabolite that is produced by rapeseed (Brassica napus).
ChEBI Ontology
Outgoing Relation(s)
kaempferol 3-β-gentiobioside (CHEBI:136785) has functional parent gentiobiose (CHEBI:28066)
kaempferol 3-β-gentiobioside (CHEBI:136785) has role Brassica napus metabolite (CHEBI:140165)
kaempferol 3-β-gentiobioside (CHEBI:136785) is a disaccharide derivative (CHEBI:63353)
kaempferol 3-β-gentiobioside (CHEBI:136785) is a kaempferol O-glucoside (CHEBI:64634)
kaempferol 3-β-gentiobioside (CHEBI:136785) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside
Synonyms  Source
kaempferol-3-gentiobiosideChEBI
kaempferol 3-gentiobiosideChEBI
Kaempferol 3-O-gentiobiosideChEBI
kaempferol 3-O-β-gentiobiosideMetaCyc
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-β-D-glucosyl-β-D-glucosideChEBI
kaempferol β-D-glucosyl-(1→6)-β-D-glucosideChEBI
Manual XrefsDatabases
LMPK12111731LIPID MAPS
C00005166KNApSAcK
CPD-14847MetaCyc
Registry NumbersSources
Reaxys:6762460Reaxys
CAS:22149-35-5KNApSAcK
Citations