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CHEBI:217604 - Penicilleremophilane A

ChEBI IDCHEBI:217604
ChEBI NamePenicilleremophilane A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H25ClO5
Net Charge0
Average Mass416.901
Monoisotopic Mass416.13905
SMILESC=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]1C
InChIInChI=1S/C23H25ClO5/c1-12(2)23-19(26)11-15-6-8-18(13(3)22(15,4)21(23)29-23)28-20(27)10-14-5-7-17(25)16(24)9-14/h5,7,9,11,13,18,21,25H,1,6,8,10H2,2-4H3/t13-,18+,21+,22+,23-/m0/s1
InChIKeyBZEFQUTWHGLKRU-GAGXKEPLSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (25734623)
ChEBI Ontology
Outgoing Relation(s)
Penicilleremophilane A (CHEBI:217604) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1aR,6R,7R,7aR,7bR)-7,7a-dimethyl-2-oxo-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-6-yl] 2-(3-chloro-4-hydroxyphenyl)acetate
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58859369ChemSpider