26974 <common-name>Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside)</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C51H90O7</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">2016-05-25T22:39:06Z</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>CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O</moldb-smiles> <moldb-formula>C51H90O7</moldb-formula> <moldb-inchi>InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1</moldb-inchi> <moldb-inchikey>JCLYMCVRBRHEHI-OEBCYWCUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">815.2561</moldb-average-mass> <moldb-mono-mass type="decimal">814.668655234</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>CHEM025869</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>105.45000000000002</moldb-polar-surface-area> <moldb-refractivity>235.7708</moldb-refractivity> <moldb-polarizability>103.95697522718952</moldb-polarizability> <moldb-rotatable-bond-count>25</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>12.212166672319515</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6490850980813834</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>9.46</moldb-alogps-logp> <moldb-alogps-logs>-7.04</moldb-alogps-logs> <moldb-alogps-solubility>7.51e-05 g/l</moldb-alogps-solubility> </compound>