41619 <common-name>Ganglioside GD2 (d18:0/20:0)</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C81H145N3O34</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">2016-05-26T21:27:36Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:16Z</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@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O</moldb-smiles> <moldb-formula>C81H145N3O34</moldb-formula> <moldb-inchi>InChI=1S/C81H145N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(97)84-51(52(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-109-76-68(103)67(102)70(58(44-88)111-76)113-77-69(104)74(71(59(45-89)112-77)114-75-50(38-47(3)90)63(98)65(100)56(42-86)110-75)118-81(79(107)108)40-54(95)62(83-49(5)92)73(117-81)66(101)57(43-87)115-80(78(105)106)39-53(94)61(82-48(4)91)72(116-80)64(99)55(96)41-85/h50-59,61-77,85-89,93-96,98-104H,6-46H2,1-5H3,(H,82,91)(H,83,92)(H,84,97)(H,105,106)(H,107,108)/t50-,51+,52-,53+,54+,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71+,72?,73?,74-,75+,76-,77+,80-,81+/m1/s1</moldb-inchi> <moldb-inchikey>QIQWEXHGZGTMKA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1705.038</moldb-average-mass> <moldb-mono-mass type="decimal">1703.970948761</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>CHEM040514</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>(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid</iupac> </compound>