CHEBI:226095 - N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A
ChEBI ID CHEBI:226095
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H34ClNO5
Net Charge 0
Average Mass 500.030
Monoisotopic Mass 499.21255
InChI InChI=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
InChIKey FWVXPDGBKCOMAD-DMDUHGIPSA-N
SMILES ClC1=C2C(C3=C(C(=O)[C@@H]([C@H](O)C)C)C(O[C@@]3(C1=O)C)=O)=CN(CC=C(C)C)C(=C2)/C=C/[C@H](CC)C
Metabolite of Species Details
Chaetomium (NCBI:txid5149) See: PubMed
ChEBI Ontology
Outgoing N-(3-methyl-2-butenyl)-2-aza-2-deoxychaetoviridin A (CHEBI:226095) is a isoquinolines (CHEBI:24922)
IUPAC Name
(6aS)-5-chloro-9-[(2R,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
Manual Xref Database
88294770 ChemSpider
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