37300 <common-name>Lex-lactose</common-name> <description nil="true"/> <cas>213250-53-4</cas> <pubchem-id nil="true"/> <chemical-formula>C32H55NO25</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">2016-05-26T07:18:37Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:27Z</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>C[C@H]1O[C@H](O[C@@H]2C(NC(C)=O)[C@H](O[C@H]3C(O)C(CO)O[C@@H](OC(C(O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)O[C@H](CO)C2O[C@@H]2OC(CO)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O</moldb-smiles> <moldb-formula>C32H55NO25</moldb-formula> <moldb-inchi>InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)57-27-15(33-9(2)39)29(54-14(7-38)26(27)56-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10+,11?,12?,13?,14-,15?,16+,17-,18?,19?,20+,21?,22?,23-,24-,25?,26?,27-,28+,29+,30-,31+,32+/m1/s1</moldb-inchi> <moldb-inchikey>WMYQZGAEYLPOSX-JOEMMLBASA-N</moldb-inchikey> <moldb-average-mass type="decimal">853.7708</moldb-average-mass> <moldb-mono-mass type="decimal">853.306316315</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>CHEM036195</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>423.46000000000004</moldb-polar-surface-area> <moldb-refractivity>176.5564000000001</moldb-refractivity> <moldb-polarizability>79.87322850260702</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>25</moldb-acceptor-count> <moldb-donor-count>16</moldb-donor-count> <moldb-pka-strongest-acidic>11.409251031401775</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.6786216223978805</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-2.21</moldb-alogps-logp> <moldb-alogps-logs>-0.91</moldb-alogps-logs> <moldb-alogps-solubility>1.06e+02 g/l</moldb-alogps-solubility> </compound>