37267 <common-name>alpha-Trisaccharide</common-name> <description nil="true"/> <cas>49777-13-1</cas> <pubchem-id nil="true"/> <chemical-formula>C20H37NO14</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">2016-05-26T07:16:41Z</created-at> <updated-at type="dateTime">2026-05-14T20:04:27Z</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>DB17689</drugbank-id> <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](OC[C@@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O</moldb-smiles> <moldb-formula>C20H37NO14</moldb-formula> <moldb-inchi>InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1</moldb-inchi> <moldb-inchikey>PWFTYELYTFERRB-VPTTUCOCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">515.5061</moldb-average-mass> <moldb-mono-mass type="decimal">515.221404897</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-6.4</logp> <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>CHEM036162</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>N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-3-yl]acetamide</iupac> <moldb-polar-surface-area>248.08999999999995</moldb-polar-surface-area> <moldb-refractivity>111.46349999999997</moldb-refractivity> <moldb-polarizability>49.19005043499548</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>10</moldb-donor-count> <moldb-pka-strongest-acidic>11.80768568176851</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.517904231975052</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-2.87</moldb-alogps-logp> <moldb-alogps-logs>-0.60</moldb-alogps-logs> <moldb-alogps-solubility>1.31e+02 g/l</moldb-alogps-solubility> </compound>