CHEBI:212137 - Lithocarpinol A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Lithocarpinol A
ChEBI ID CHEBI:212137
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H28O6
Net Charge 0
Average Mass 424.493
Monoisotopic Mass 424.18859
InChI InChI=1S/C25H28O6/c1-13(2)17-10-15-6-7-19(27)16(11-26)22(15)25(17,29)18-8-14(3)9-20-23(18)31-21(12-30-20)24(4,5)28/h6-9,11,17,21,27-29H,1,10,12H2,2-5H3/t17-,21-,25-/m0/s1
InChIKey GGLYXSROFWLMIH-ADSMNUKGSA-N
SMILES O=CC1=C(O)C=CC2=C1[C@@](O)(C3=C4O[C@H](C(O)(C)C)COC4=CC(=C3)C)[C@H](C(=C)C)C2
Metabolite of Species Details
Phomopsis (NCBI:txid34399) See: DOI
ChEBI Ontology
Outgoing Lithocarpinol A (CHEBI:212137) is a benzodioxine (CHEBI:64096)
IUPAC Name
(2S,3R)-3,5-dihydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-prop-1-en-2-yl-1,2-dihydroindene-4-carbaldehyde
Manual Xref Database
71360618 ChemSpider
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