37281 <common-name>Difucosyllactohexaose</common-name> <description nil="true"/> <cas>115236-57-2</cas> <pubchem-id nil="true"/> <chemical-formula>C52H88N2O39</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">2016-05-26T07:17:16Z</created-at> <updated-at type="dateTime">2016-11-09T01:21:27Z</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 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>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(OC[C@H]3O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)C(O[C@@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</moldb-smiles> <moldb-formula>C52H88N2O39</moldb-formula> <moldb-inchi>InChI=1S/C52H88N2O39/c1-12-25(65)31(71)35(75)48(81-12)91-43-23(53-14(3)61)46(85-20(9-59)41(43)89-50-37(77)33(73)28(68)18(7-57)83-50)80-11-22-30(70)45(39(79)52(87-22)88-40(17(64)6-56)27(67)16(63)5-55)93-47-24(54-15(4)62)44(92-49-36(76)32(72)26(66)13(2)82-49)42(21(10-60)86-47)90-51-38(78)34(74)29(69)19(8-58)84-51/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50-,51-,52-/m0/s1</moldb-inchi> <moldb-inchikey>XOHQYIKZIFWWAG-MPHKLDOWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1365.2451</moldb-average-mass> <moldb-mono-mass type="decimal">1364.496421084</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>CHEM036176</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>649.5500000000003</moldb-polar-surface-area> <moldb-refractivity>283.35390000000007</moldb-refractivity> <moldb-polarizability>128.71859423593185</moldb-polarizability> <moldb-rotatable-bond-count>26</moldb-rotatable-bond-count> <moldb-acceptor-count>39</moldb-acceptor-count> <moldb-donor-count>24</moldb-donor-count> <moldb-pka-strongest-acidic>11.287489044631215</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.947516990657543</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>-1.76</moldb-alogps-logp> <moldb-alogps-logs>-0.97</moldb-alogps-logs> <moldb-alogps-solubility>1.45e+02 g/l</moldb-alogps-solubility> </compound>