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CHEBI:226101 - 4′-epi-N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A

Default Structure
ChEBI IDCHEBI:226101
ChEBI Name4′-epi-N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H34ClNO5
Net Charge0
Average Mass500.035
Monoisotopic Mass499.21255
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CN1CC=C(C)C
InChIInChI=1S/C28H34ClNO5/c1-8-16(4)9-10-19-13-20-21(14-30(19)12-11-15(2)3)23-22(25(32)17(5)18(6)31)27(34)35-28(23,7)26(33)24(20)29/h9-11,13-14,16-18,31H,8,12H2,1-7H3/b10-9+/t16-,17-,18+,28-/m0/s1
InChIKeyFWVXPDGBKCOMAD-JHLITFQPSA-N
Species of MetaboliteComponentSourceComments
Chaetomium (ncbitaxon:5149) - PubMed (32193933)
ChEBI Ontology
Outgoing Relation(s)
4′-epi-N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A (CHEBI:226101) is a isoquinolines (CHEBI:24922)
IUPAC Name 
(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-2-(3-methylbut-2-enyl)-3-[(E,3S)-3-methylpent-1-enyl]uro[2,3-h]isoquinoline-6,8-dione
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