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CHEBI:226546 - 13,13-dimethoxyintegric acid

ChEBI IDCHEBI:226546
ChEBI Name13,13-dimethoxyintegric acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O7
Net Charge0
Average Mass476.610
Monoisotopic Mass476.27740
SMILESC=C(C(OC)OC)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C\C(C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C27H40O7/c1-8-9-10-16(2)13-17(3)25(31)34-23-12-11-20(24(29)30)27(5)15-19(22(28)14-21(23)27)18(4)26(32-6)33-7/h13-14,16,19-20,23,26H,4,8-12,15H2,1-3,5-7H3,(H,29,30)/b17-13-/t16?,19-,20+,23+,27+/m0/s1
InChIKeyVEUYHTJQTVNYEG-INVGCCSMSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - PubMed (29066795)
ChEBI Ontology
Outgoing Relation(s)
13,13-dimethoxyintegric acid (CHEBI:226546) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1S,4R,7S,8aR)-7-(3,3-dimethoxyprop-1-en-2-yl)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
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