23026 <common-name>Petunidin 3-arabinoside</common-name> <description nil="true"/> <cas>28500-03-0</cas> <pubchem-id nil="true"/> <chemical-formula>C21H21O10</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T18:15:46Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:23Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1</moldb-smiles> <moldb-formula>C21H21O10</moldb-formula> <moldb-inchi>InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1</moldb-inchi> <moldb-inchikey>MVBYJYWJFIOZIW-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">433.3854</moldb-average-mass> <moldb-mono-mass type="decimal">433.113471892</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM021921</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium</iupac> </compound>