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CHEBI:207494 - Neopestalotin A

ChEBI IDCHEBI:207494
ChEBI NameNeopestalotin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H31NO4
Net Charge0
Average Mass385.504
Monoisotopic Mass385.22531
SMILESC/C=C1\NC(=O)C(C(=O)[C@]2(C)[C@H](/C=C/C)C(C)=C[C@@H]3C[C@](C)(O)CC[C@H]32)=C1O
InChIInChI=1S/C23H31NO4/c1-6-8-15-13(3)11-14-12-22(4,28)10-9-16(14)23(15,5)20(26)18-19(25)17(7-2)24-21(18)27/h6-8,11,14-16,25,28H,9-10,12H2,1-5H3,(H,24,27)/b8-6+,17-7-/t14-,15-,16-,22-,23-/m1/s1
InChIKeyKGDKEXQNSMWPCR-FBBWCXSBSA-N
Species of MetaboliteComponentSourceComments
Neopestalotiopsisspecies (ncbitaxon:1849553) - PubMed (25818228)
ChEBI Ontology
Outgoing Relation(s)
Neopestalotin A (CHEBI:207494) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(5Z)-3-[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalene-1-carbonyl]-5-ethylidene-4-hydroxypyrrol-2-one
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78442069ChemSpider