36929 <common-name>Tetrahexosylceramide (d18:1/26:0)</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C70H130N2O23</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">2016-05-26T06:41:32Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:23Z</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(CCCCCCCCCCCCC)=C(/[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC</moldb-smiles> <moldb-formula>C70H130N2O23</moldb-formula> <moldb-inchi>InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)60(84)65(53(45-76)92-69)94-70-63(87)66(57(81)51(43-74)90-70)95-67-55(71-47(3)77)58(82)56(80)50(42-73)89-67/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38-/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58+,59+,60+,61?,62+,63+,64+,65-,66-,67-,68+,69-,70+/m0/s1</moldb-inchi> <moldb-inchikey>FLMFNAJOWBHBBY-GXAUGNFDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1367.801</moldb-average-mass> <moldb-mono-mass type="decimal">1366.906438454</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>CHEM035824</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>402.01000000000016</moldb-polar-surface-area> <moldb-refractivity>353.5835999999997</moldb-refractivity> <moldb-polarizability>158.95269653293423</moldb-polarizability> <moldb-rotatable-bond-count>53</moldb-rotatable-bond-count> <moldb-acceptor-count>25</moldb-acceptor-count> <moldb-donor-count>15</moldb-donor-count> <moldb-pka-strongest-acidic>5.35574840514092</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.599468057399675</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>5.47</moldb-alogps-logp> <moldb-alogps-logs>-4.80</moldb-alogps-logs> <moldb-alogps-solubility>2.19e-02 g/l</moldb-alogps-solubility> </compound>