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CHEBI:134007 - pelargonidin 3-O-sophoroside

ChEBI IDCHEBI:134007
ChEBI Namepelargonidin 3-O-sophoroside
Stars
ASCII Namepelargonidin 3-O-sophoroside
DefinitionAn anthocyanidin 3-O-sophoroside derived from pelargonidin
Secondary ChEBI IDCHEBI:80437
Last Modified16 May 2017
SubmitterKeeva
DownloadsMolfile
FormulaC27H31O15
Net Charge+1
Average Mass595.530
Monoisotopic Mass595.16575
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
InChIKeyHASVPNDDKSXPGU-WGNLCONDSA-O
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) - MetaboLights (MTBLS313)
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS313)
Tropaeolum majus (ncbitaxon:4020) flower (BTO:0000469) DOI (10.1016/j.foodchem.2008.09.013)
Tropaeolum tuberosum (ncbitaxon:147035) tuber (BTO:0001400) PubMed (16968067)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
pelargonidin 3-O-sophoroside (CHEBI:134007) has functional parent pelargonidin (CHEBI:25863)
pelargonidin 3-O-sophoroside (CHEBI:134007) has role mouse metabolite (CHEBI:75771)
pelargonidin 3-O-sophoroside (CHEBI:134007) has role plant metabolite (CHEBI:76924)
pelargonidin 3-O-sophoroside (CHEBI:134007) has role rat metabolite (CHEBI:86264)
pelargonidin 3-O-sophoroside (CHEBI:134007) is a anthocyanidin 3-O-sophoroside (CHEBI:71509)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
Synonym  Source
Pelargonidin 3-sophorosideKNApSAcK
Manual XrefsDatabases
C16305KEGG COMPOUND
HMDB0033679HMDB
C00006636KNApSAcK
CPD-7843MetaCyc
Registry NumbersSources
Reaxys:6556769Reaxys
CAS:34365-81-6KNApSAcK
Citations