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CHEBI:186023 - 1'-O-Acetylpaxilline

ChEBI IDCHEBI:186023
ChEBI Name1'-O-Acetylpaxilline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H35NO5
Net Charge0
Average Mass477.601
Monoisotopic Mass477.25152
SMILES[H][C@@]12CC[C@@]3(O)C4=CC(=O)[C@@]([H])(C(C)(C)OC(C)=O)O[C@@]4([H])CC[C@]3(C)[C@@]1(C)c1nc3ccccc3c1C2
InChIInChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
InChIKeyOHPVFSRTGKOAHP-FPCGACKZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Aspergillus striatus (ncbitaxon:469280) - PubMed (2630106)
ChEBI Ontology
Outgoing Relation(s)
1'-O-Acetylpaxilline (CHEBI:186023) is a organic heterotricyclic compound (CHEBI:26979)
1'-O-Acetylpaxilline (CHEBI:186023) is a organooxygen compound (CHEBI:36963)
IUPAC Names 
2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
Manual XrefsDatabases
2339244ChemSpider
HMDB0037530HMDB
10134801ChemSpider
Registry NumbersSources
CAS:121998-08-1ChemIDplus