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CHEBI:197419 - Insularoside 3',6''-diglucoside

Default Structure
ChEBI IDCHEBI:197419
ChEBI NameInsularoside 3',6''-diglucoside
Stars
DefinitionInsularoside 3',6''-diglucoside is a natural product found in Fraxinus insularis and Fraxinus pennsylvanica
Submitterntejera
DownloadsMolfile
FormulaC44H56O23
Net Charge0
Average Mass952.909
Monoisotopic Mass952.32124
SMILESC/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCOC(=O)C[C@H]21
InChIInChI=1S/C44H56O23/c1-2-22-23-14-30(48)58-11-10-20-5-8-25(62-42-36(54)34(52)31(49)27(15-45)63-42)26(13-20)61-21-6-3-19(4-7-21)9-12-59-40(57)24(23)18-60-41(22)67-44-38(56)39(33(51)29(17-47)65-44)66-43-37(55)35(53)32(50)28(16-46)64-43/h2-8,13,18,23,27-29,31-39,41-47,49-56H,9-12,14-17H2,1H3/b22-2+/t23-,27+,28+,29+,31+,32+,33+,34-,35-,36+,37+,38+,39-,41-,42+,43-,44-/m0/s1
InChIKeyGVYVLJGVWQJAKN-MRIHACLQSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Fraxinus insularis (ncbitaxon:757445) - DOI (10.1016/S0031-9422(97)00697-3)
Fraxinus pennsylvanica (ncbitaxon:56036) - MetaboLights (MTBLS7999)
ChEBI Ontology
Outgoing Relation(s)
Insularoside 3',6''-diglucoside (CHEBI:197419) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
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Q105022048Wikipedia