CHEBI:168104 - Physalolactone B

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ChEBI Name Physalolactone B
ChEBI ID CHEBI:168104
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O6
Net Charge 0
Average Mass 500.676
Monoisotopic Mass 500.31379
InChI InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3
InChIKey ANGCIHCSPJLGME-UHFFFAOYSA-N
SMILES OC(C1C2(C(C3C(C4(C(=CC3)CC(O)CC4OC(=O)C)C)CC2)CC1)C)(C5OC(=O)C(=C(C5)C)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via withanolide )
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ChEBI Ontology
Outgoing Physalolactone B (CHEBI:168104) is a withanolide (CHEBI:74716)
IUPAC Name
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Manual Xrefs Databases
26503394 ChemSpider
HMDB0034200 HMDB
LMST01160013 LIPID MAPS
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