41879 <common-name>3-O-Sulfogalactosylceramide (d18:1/12:0)</common-name> <description nil="true"/> <cas>852100-88-0</cas> <pubchem-id nil="true"/> <chemical-formula>C36H69NO11S</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">2016-05-27T00:32:12Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:19Z</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>CCCCCCCCCCCCC\C=C\[C@](O)([H])[C@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)NC(=O)CCCCCCCCCCC</moldb-smiles> <moldb-formula>C36H69NO11S</moldb-formula> <moldb-inchi>InChI=1S/C36H69NO11S/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(37-32(40)26-24-22-20-17-12-10-8-6-4-2)28-46-36-34(42)35(48-49(43,44)45)33(41)31(27-38)47-36/h23,25,29-31,33-36,38-39,41-42H,3-22,24,26-28H2,1-2H3,(H,37,40)(H,43,44,45)/b25-23+/t29-,30+,31+,33-,34?,35?,36+/m0/s1</moldb-inchi> <moldb-inchikey>FWVDYZZBQLRRDU-YHVLGNOMSA-N</moldb-inchikey> <moldb-average-mass type="decimal">723.998</moldb-average-mass> <moldb-mono-mass type="decimal">723.459132745</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>CHEM040774</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>192.08</moldb-polar-surface-area> <moldb-refractivity>189.77680000000004</moldb-refractivity> <moldb-polarizability>85.37578243154769</moldb-polarizability> <moldb-rotatable-bond-count>31</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>-1.8538312164292226</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.02524203968731853</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.88</moldb-alogps-logp> <moldb-alogps-logs>-5.17</moldb-alogps-logs> <moldb-alogps-solubility>4.91e-03 g/l</moldb-alogps-solubility> </compound>