33140 <common-name>19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C30H44O5</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">2016-05-26T03:05:52Z</created-at> <updated-at type="dateTime">2016-11-09T01:19:23Z</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>[H][C@]1(C)CC[C@]2(CC[C@@]3(C)C(=CC(=O)C4([H])[C@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@]34C)C2([H])C1(C)O)C(O)=O</moldb-smiles> <moldb-formula>C30H44O5</moldb-formula> <moldb-inchi>InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26+,27-,28-,29?,30+/m0/s1</moldb-inchi> <moldb-inchikey>HXCBGVHGWXQGBN-GUFJJZEVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">484.677</moldb-average-mass> <moldb-mono-mass type="decimal">484.318874517</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>CHEM032035</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>91.67</moldb-polar-surface-area> <moldb-refractivity>135.12479999999996</moldb-refractivity> <moldb-polarizability>54.733500333210635</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>4.488586158969774</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.0365963509432836</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.88</moldb-alogps-logp> <moldb-alogps-logs>-5.36</moldb-alogps-logs> <moldb-alogps-solubility>2.13e-03 g/l</moldb-alogps-solubility> </compound>