CHEBI:210541 - Lithocarol B

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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 Lithocarol B
ChEBI ID CHEBI:210541
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H34O7
Net Charge 0
Average Mass 470.562
Monoisotopic Mass 470.23045
InChI InChI=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
InChIKey KMKCZVNAFVDEIU-NOOLENRPSA-N
SMILES O1C2=C(OC[C@H]1C(O)(C)C)C=C(C)C=C2[C@@]3(O[C@H](OC)C=4C3=C(C=CC4O)CC=C(C)C)OC
Metabolite of Species Details
Phomopsis (NCBI:txid34399) See: PubMed
ChEBI Ontology
Outgoing Lithocarol B (CHEBI:210541) is a benzodioxine (CHEBI:64096)
IUPAC Name
(1R,3S)-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 Xref Database
78315818 ChemSpider
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