28993 <common-name>Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)</common-name> <description nil="true"/> <cas>200396-69-6</cas> <pubchem-id nil="true"/> <chemical-formula>C57H61O31</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">2016-05-26T00:03:32Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:33Z</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(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O</moldb-smiles> <moldb-formula>C57H61O31</moldb-formula> <moldb-inchi>InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1</moldb-inchi> <moldb-inchikey>NQJSYOHZDGEHAT-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">1242.0756</moldb-average-mass> <moldb-mono-mass type="decimal">1241.319680234</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>CHEM027888</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 nil="true"/> <moldb-polar-surface-area>475.40000000000015</moldb-polar-surface-area> <moldb-refractivity>298.79760000000005</moldb-refractivity> <moldb-polarizability>117.98269970420904</moldb-polarizability> <moldb-rotatable-bond-count>25</moldb-rotatable-bond-count> <moldb-acceptor-count>27</moldb-acceptor-count> <moldb-donor-count>14</moldb-donor-count> <moldb-pka-strongest-acidic>3.3241417104407742</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6937313749872267</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>2.59</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>1.32e-01 g/l</moldb-alogps-solubility> </compound>