CHEBI:199125 - Scabronine D

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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 D
ChEBI ID CHEBI:199125
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H32O6
Net Charge 0
Average Mass 452.547
Monoisotopic Mass 452.21989
InChI InChI=1S/C27H32O6/c1-16(2)19-9-10-26(24(29)30)12-11-25(3)20(22(19)26)13-21-18(14-27(25,31)33-21)15-32-23(28)17-7-5-4-6-8-17/h4-8,14,16,20-21,31H,9-13,15H2,1-3H3,(H,29,30)/t20-,21-,25-,26+,27?/m1/s1
InChIKey ZZWZVJDLPNJXCT-BAKRLXSVSA-N
SMILES O=C(OCC1=CC2(O)[C@@]3(CC[C@@]4(C([C@H]3C[C@H]1O2)=C(C(C)C)CC4)C(=O)O)C)C5=CC=CC=C5
Metabolite of Species Details
Sarcodon scabrosus (NCBI:txid178525) See: DOI
ChEBI Ontology
Outgoing Scabronine D (CHEBI:199125) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2R,5S,10R,12R)-13-(benzoyloxymethyl)-1-hydroxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-diene-5-carboxylic acid
Manual Xref Database
78436459 ChemSpider
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