37401 <common-name>3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C48H78N7O21P3S</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">2016-05-26T07:21:33Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:28Z</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@@]12CCC(C(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C3N=CN=C4N)C1(C)[C@@H](O)C[C@@]1([H])C2[C@H](O)C[C@]2([H])C[C@H](O)CCC12C</moldb-smiles> <moldb-formula>C48H78N7O21P3S</moldb-formula> <moldb-inchi>InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24?,25?,26-,27+,28?,29-,30-,32+,33+,34-,36?,38+,39+,40?,44+,47?,48?/m0/s1</moldb-inchi> <moldb-inchikey>AWLXQJGPNLCTLM-XFQWJXLTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1214.154</moldb-average-mass> <moldb-mono-mass type="decimal">1213.418432819</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>CHEM036296</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>441.38999999999993</moldb-polar-surface-area> <moldb-refractivity>284.8233000000002</moldb-refractivity> <moldb-polarizability>119.51266740297947</moldb-polarizability> <moldb-rotatable-bond-count>26</moldb-rotatable-bond-count> <moldb-acceptor-count>21</moldb-acceptor-count> <moldb-donor-count>12</moldb-donor-count> <moldb-pka-strongest-acidic>0.8252479626233913</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.946045739396877</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>0.82</moldb-alogps-logp> <moldb-alogps-logs>-3.00</moldb-alogps-logs> <moldb-alogps-solubility>1.21e+00 g/l</moldb-alogps-solubility> </compound>