41739 <common-name>SM(d18:1/18:1(9Z))</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C41H81N2O6P</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">2016-05-27T00:13:56Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:18Z</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(CCCCCCCC)=C(\[H])CCCCCCCC(O)=N[C@@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC</moldb-smiles> <moldb-formula>C41H81N2O6P</moldb-formula> <moldb-inchi>InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20+,34-32+/t39-,40+/m0/s1</moldb-inchi> <moldb-inchikey>NBEADXWAAWCCDG-VZEYNHLJSA-N</moldb-inchikey> <moldb-average-mass type="decimal">729.081</moldb-average-mass> <moldb-mono-mass type="decimal">728.583225334</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>CHEM040634</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>111.41000000000003</moldb-polar-surface-area> <moldb-refractivity>224.78220000000002</moldb-refractivity> <moldb-polarizability>91.42087385316343</moldb-polarizability> <moldb-rotatable-bond-count>37</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>1.7371858969113427</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.9319868199290107</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>5.44</moldb-alogps-logp> <moldb-alogps-logs>-7.35</moldb-alogps-logs> <moldb-alogps-solubility>3.48e-05 g/l</moldb-alogps-solubility> </compound>