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CHEBI:218460 - Neopestalotin D

ChEBI IDCHEBI:218460
ChEBI NameNeopestalotin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H35NO6
Net Charge0
Average Mass445.556
Monoisotopic Mass445.24644
SMILESC/C=C/[C@@H]1C(C)=C[C@@H]2C[C@@H](COC(C)=O)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)N[C@@H]([C@@H](C)O)C1=O
InChIInChI=1S/C25H35NO6/c1-6-7-18-13(2)10-17-11-16(12-32-15(4)28)8-9-19(17)25(18,5)23(30)20-22(29)21(14(3)27)26-24(20)31/h6-7,10,14,16-19,21,27,30H,8-9,11-12H2,1-5H3,(H,26,31)/b7-6+,23-20-/t14-,16+,17-,18-,19-,21+,25-/m1/s1
InChIKeyKBJBNBKVTYSUKZ-LHNSTSOTSA-N
Species of MetaboliteComponentSourceComments
Neopestalotiopsisspecies (ncbitaxon:1849553) - PubMed (25818228)
ChEBI Ontology
Outgoing Relation(s)
Neopestalotin D (CHEBI:218460) is a pyrroline (CHEBI:23763)
IUPAC Name 
[(2S,4aR,5S,6R,8aS)-5-[(Z)-hydroxy-[(5S)-5-[(1R)-1-hydroxyethyl]-2,4-dioxopyrrolidin-3-ylidene]methyl]-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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78442082ChemSpider