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CHEBI:210535 - Lithocarol A

ChEBI IDCHEBI:210535
ChEBI NameLithocarol A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O7
Net Charge0
Average Mass470.562
Monoisotopic Mass470.23045
SMILESCO[C@@H]1O[C@](OC)(c2cc(C)cc3c2O[C@H](C(C)(C)O)CO3)c2c(CC=C(C)C)ccc(O)c21
InChIInChI=1S/C27H34O7/c1-15(2)8-9-17-10-11-19(28)22-23(17)27(31-7,34-25(22)30-6)18-12-16(3)13-20-24(18)33-21(14-32-20)26(4,5)29/h8,10-13,21,25,28-29H,9,14H2,1-7H3/t21-,25+,27+/m0/s1
InChIKeyKMKCZVNAFVDEIU-MAFNXUKGSA-N
Species of MetaboliteComponentSourceComments
Phomopsis (ncbitaxon:34399) - PubMed (30954837)
ChEBI Ontology
Outgoing Relation(s)
Lithocarol A (CHEBI:210535) is a benzodioxine (CHEBI:64096)
IUPAC Name 
(1S,3R)-1-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-1,3-dimethoxy-7-(3-methylbut-2-enyl)-3H-2-benzouran-4-ol
Manual XrefsDatabases
78315817ChemSpider