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CHEBI:200010 - Neopestalotin B

ChEBI IDCHEBI:200010
ChEBI NameNeopestalotin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H33NO5
Net Charge0
Average Mass427.541
Monoisotopic Mass427.23587
SMILESC/C=C1\NC(=O)C(C(=O)[C@]2(C)[C@H](/C=C/C)C(C)=C[C@@H]3C[C@@H](COC(C)=O)CC[C@H]32)=C1O
InChIInChI=1S/C25H33NO5/c1-6-8-18-14(3)11-17-12-16(13-31-15(4)27)9-10-19(17)25(18,5)23(29)21-22(28)20(7-2)26-24(21)30/h6-8,11,16-19,28H,9-10,12-13H2,1-5H3,(H,26,30)/b8-6+,20-7-/t16-,17+,18+,19+,25+/m0/s1
InChIKeyFZMNHTGGVSHQIJ-PDDBDNDYSA-N
Species of MetaboliteComponentSourceComments
Neopestalotiopsisspecies (ncbitaxon:1849553) - PubMed (25818228)
ChEBI Ontology
Outgoing Relation(s)
Neopestalotin B (CHEBI:200010) is a pyrroline (CHEBI:23763)
IUPAC Name 
[(2S,4aR,5S,6R,8aS)-5-[(5Z)-5-ethylidene-4-hydroxy-2-oxopyrrole-3-carbonyl]-5,7-dimethyl-6-[(E)-prop-1-enyl]-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]methyl acetate
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78441984ChemSpider