CHEBI:209110 - Isochromophilone E

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 Isochromophilone E
ChEBI ID CHEBI:209110
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H29ClO6
Net Charge 0
Average Mass 460.950
Monoisotopic Mass 460.16527
InChI InChI=1S/C25H29ClO6/c1-8-14(2)11-15(3)9-10-16-12-17-18(13-31-16)19-20(25(5,29-6)30-7)23(28)32-24(19,4)22(27)21(17)26/h9-14H,8H2,1-7H3/b10-9+,15-11+/t14-,24+/m0/s1
InChIKey NGISZQIZBLQNOR-ULQCWZBCSA-N
SMILES ClC1=C2C(C3=C(C(OC)(OC)C)C(O[C@]3(C1=O)C)=O)=COC(=C2)/C=C/C(=C/[C@H](CC)C)/C
Metabolite of Species Details
Diaporthe (NCBI:txid36922) See: PubMed
ChEBI Ontology
Outgoing Isochromophilone E (CHEBI:209110) is a ketal (CHEBI:59777)
IUPAC Name
(6aR)-5-chloro-9-(1,1-dimethoxyethyl)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyluro[2,3-h]isochromene-6,8-dione
Manual Xref Database
65323285 ChemSpider
View more database links