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CHEBI:199125 - Scabronine D

ChEBI IDCHEBI:199125
ChEBI NameScabronine D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O6
Net Charge0
Average Mass452.547
Monoisotopic Mass452.21989
SMILESCC(C)C1=C2[C@H]3C[C@H]4OC(O)(C=C4COC(=O)c4ccccc4)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIInChI=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
InChIKeyZZWZVJDLPNJXCT-BAKRLXSVSA-N
Species of MetaboliteComponentSourceComments
Sarcodon scabrosus (ncbitaxon:178525) - DOI (10.1016/s0040-4020(98)83045-7)
ChEBI Ontology
Outgoing Relation(s)
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
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