CHEBI:210559 - Lithocarol E

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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 E
ChEBI ID CHEBI:210559
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H38O7
Net Charge 0
Average Mass 498.616
Monoisotopic Mass 498.26175
InChI InChI=1S/C29H38O7/c1-16(2)9-10-19-11-12-21(30)24-25(19)29(32-8,36-27(24)34-17(3)4)20-13-18(5)14-22-26(20)35-23(15-33-22)28(6,7)31/h9,11-14,17,23,27,30-31H,10,15H2,1-8H3/t23-,27+,29+/m0/s1
InChIKey KZAXBQHOLOTAJP-TZIIFLTASA-N
SMILES O1C2=C(OC[C@H]1C(O)(C)C)C=C(C)C=C2[C@]3(O[C@@H](OC(C)C)C=4C3=C(C=CC4O)CC=C(C)C)OC
Metabolite of Species Details
Phomopsis (NCBI:txid34399) See: PubMed
ChEBI Ontology
Outgoing Lithocarol E (CHEBI:210559) 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-methoxy-7-(3-methylbut-2-enyl)-3-propan-2-yloxy-3H-2-benzouran-4-ol
Manual Xref Database
78315821 ChemSpider
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