CHEBI:201134 - Insulicolide 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 Insulicolide A
ChEBI ID CHEBI:201134
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H25NO8
Net Charge 0
Average Mass 431.441
Monoisotopic Mass 431.15802
InChI InChI=1S/C22H25NO8/c1-20(11-24)8-3-9-21(2)17(20)16(10-15-19(26)30-12-22(15,21)27)31-18(25)13-4-6-14(7-5-13)23(28)29/h4-7,10,16-17,24,27H,3,8-9,11-12H2,1-2H3/t16-,17+,20-,21+,22-/m1/s1
InChIKey ISKLVGANHNNXLD-PNBTUHDLSA-N
SMILES O=[N+]([O-])C1=CC=C(C(=O)O[C@@H]2C=C3C(=O)OC[C@]3(O)[C@@]4([C@@H]2[C@](CCC4)(CO)C)C)C=C1
Metabolite of Species Details
Aspergillus insulicola (NCBI:txid138276) See: DOI
ChEBI Ontology
Outgoing Insulicolide A (CHEBI:201134) is a naphthofuran (CHEBI:39270)
IUPAC Name
[(5R,5aS,6S,9aS,9bS)-9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzouran-5-yl] 4-nitrobenzoate
Manual Xref Database
8585919 ChemSpider
View more database links