37290 <common-name>Lacto-N-fucoheptaose</common-name> <description nil="true"/> <cas>56501-25-8</cas> <pubchem-id nil="true"/> <chemical-formula>C46H78N2O35</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">2016-05-26T07:17:54Z</created-at> <updated-at type="dateTime">2026-04-06T11:00:40Z</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>CC1OC(OC2(CC(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC2CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O</moldb-smiles> <moldb-formula>C46H78N2O35</moldb-formula> <moldb-inchi>InChI=1S/C46H78N2O35/c1-12-24(59)30(65)34(69)44(73-12)82-46(83-45-35(70)32(67)27(62)19(8-52)75-45)4-15(47-13(2)55)40(78-22(46)10-54)81-39-28(63)21(77-43(36(39)71)79-37(17(58)6-50)25(60)16(57)5-49)11-72-41-23(48-14(3)56)29(64)38(20(9-53)76-41)80-42-33(68)31(66)26(61)18(7-51)74-42/h5,12,15-45,50-54,57-71H,4,6-11H2,1-3H3,(H,47,55)(H,48,56)</moldb-inchi> <moldb-inchikey>DUUXDOCGEHMZIH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1219.1039</moldb-average-mass> <moldb-mono-mass type="decimal">1218.438512276</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>CHEM036185</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121159</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>590.6300000000002</moldb-polar-surface-area> <moldb-refractivity>252.4408999999998</moldb-refractivity> <moldb-polarizability>115.23310883411966</moldb-polarizability> <moldb-rotatable-bond-count>24</moldb-rotatable-bond-count> <moldb-acceptor-count>35</moldb-acceptor-count> <moldb-donor-count>22</moldb-donor-count> <moldb-pka-strongest-acidic>11.356786263625319</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.8894382594559334</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>-2.36</moldb-alogps-logp> <moldb-alogps-logs>-0.90</moldb-alogps-logs> <moldb-alogps-solubility>1.52e+02 g/l</moldb-alogps-solubility> </compound>