CHEBI:209705 - Scabronine L

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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 Scabronine L
ChEBI ID CHEBI:209705
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O6
Net Charge 0
Average Mass 456.579
Monoisotopic Mass 456.25119
InChI InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1
InChIKey VNIWCINJZQJXFB-GIXUWZPISA-N
SMILES O=C(OCC1=C[C@H](O)[C@@]2(CC[C@@]3(C([C@H]2C[C@@H]1O)=C([C@H](CO)C)CC3)CO)C)C4=CC=CC=C4
Metabolite of Species Details
Sarcodon scabrosus (NCBI:txid178525) See: PubMed
ChEBI Ontology
Outgoing Scabronine L (CHEBI:209705) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
Manual Xref Database
26632094 ChemSpider
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