27020 <common-name>Soyasaponin beta-A</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C53H82O20</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">2016-05-25T22:40:43Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:10Z</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>CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C53H82O20</moldb-formula> <moldb-inchi>InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)</moldb-inchi> <moldb-inchikey>VWKBHQGCNGULAZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1039.2062</moldb-average-mass> <moldb-mono-mass type="decimal">1038.539945064</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>CHEM025915</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>310.28</moldb-polar-surface-area> <moldb-refractivity>255.8166000000001</moldb-refractivity> <moldb-polarizability>109.50098651516977</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>3.363933620023132</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6765067029823255</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>2.93</moldb-alogps-logp> <moldb-alogps-logs>-4.09</moldb-alogps-logs> <moldb-alogps-solubility>8.49e-02 g/l</moldb-alogps-solubility> </compound>