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CHEBI:5649 - helminthosporoside A

ChEBI IDCHEBI:5649
ChEBI Namehelminthosporoside A
Stars
DefinitionA sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22.
Last Modified21 August 2017
DownloadsMolfile
FormulaC39H64O22
Net Charge0
Average Mass884.919
Monoisotopic Mass884.38892
SMILES[H][C@@]1([C@H](O)CO)O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@H](O[C@@H]5O[C@@]([H])([C@@H](CO)O[C@@H]6O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC(C)=C4C3)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H64O22/c1-14-6-17(55-36-30(53)26(49)34(61-36)22(12-43)57-38-29(52)24(47)32(59-38)20(45)10-41)8-39(3)5-4-16(7-18(14)39)15(2)13-54-35-27(50)25(48)33(60-35)21(11-42)56-37-28(51)23(46)31(58-37)19(44)9-40/h16-17,19-38,40-53H,2,4-13H2,1,3H3/t16?,17-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m1/s1
InChIKeyUSAJESQTSDBMKW-QQCQSHJHSA-N
ChEBI Ontology
Outgoing Relation(s)
helminthosporoside A (CHEBI:5649) is a carbobicyclic compound (CHEBI:36785)
helminthosporoside A (CHEBI:5649) is a carbohydrate derivative (CHEBI:63299)
helminthosporoside A (CHEBI:5649) is a glycoside (CHEBI:24400)
helminthosporoside A (CHEBI:5649) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
2-[(4aR,6R)-6-{[5-O-(β-D-galactofuranosyl)-β-D-galactofuranosyl]oxy}-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-en-1-yl 5-O-β-D-galactofuranosyl-β-D-galactofuranoside
Manual XrefsDatabases
C09679KEGG COMPOUND
C00003142KNApSAcK
Registry NumbersSources
CAS:86413-81-2KEGG COMPOUND