CHEBI:216699 - Diaporisoindole A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Diaporisoindole A
ChEBI ID CHEBI:216699
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H29NO5
Net Charge 0
Average Mass 423.509
Monoisotopic Mass 423.20457
InChI InChI=1S/C25H29NO5/c1-13(2)6-7-15-8-9-17(27)21-20(15)22(26-24(21)28)16-10-14(3)11-18-23(16)31-19(12-30-18)25(4,5)29/h6,8-11,19,22,27,29H,7,12H2,1-5H3,(H,26,28)/t19-,22+/m0/s1
InChIKey FMZQVUPZAJIUSS-SIKLNZKXSA-N
SMILES O=C1N[C@H](C2=C3O[C@H](C(O)(C)C)COC3=CC(=C2)C)C=4C1=C(O)C=CC4CC=C(C)C
Metabolite of Species Details
Diaporthe (NCBI:txid36922) See: PubMed
ChEBI Ontology
Outgoing Diaporisoindole A (CHEBI:216699) is a benzodioxine (CHEBI:64096)
IUPAC Name
(3S)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one
Manual Xref Database
62285747 ChemSpider
View more database links