Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:155858 - 6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin
ChEBI ID
CHEBI:155858
Definition
A member of the class of isocoumarins that is 1
H
-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Kristian Axelsen
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
more structures >>
Molfile
Formula
C12H10O5
Net Charge
0
Average Mass
234.207
Monoisotopic Mass
234.05282
InChI
InChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3
InChIKey
ASXQQFFJWJUYLO-UHFFFAOYSA-N
SMILES
C(C1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)C(C)=O
Metabolite of Species
Details
Aspergillus nidulans
(NCBI:txid162425)
See:
PubMed
Roles Classification
Biological Role
(s):
Aspergillus metabolite
Any fungal metabolite produced during a metabolic reaction in the mould,
Aspergillus
.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin (
CHEBI:155858
)
has role
Aspergillus
metabolite (
CHEBI:76956
)
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin (
CHEBI:155858
)
is a
hexaketide (
CHEBI:59870
)
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin (
CHEBI:155858
)
is a
isocoumarins (
CHEBI:38758
)
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin (
CHEBI:155858
)
is a
methyl ketone (
CHEBI:51867
)
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin (
CHEBI:155858
)
is a
phenols (
CHEBI:33853
)
IUPAC Name
6,8-dihydroxy-3-(2-oxopropyl)-1
H
-isochromen-1-one
Synonyms
Sources
3-(2-oxopropyl)-6,8-dihydroxyisocoumarin
ChEBI
6,8-dihydroxy-3-(2-oxopropyl)-1
H
-2-benzopyran-1-one
IUPAC
6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin
UniProt
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
ChEBI
Citations
Types
Sources
20361326
PubMed citation
Europe PMC
22510154
PubMed citation
SUBMITTER
31963586
PubMed citation
Europe PMC
Last Modified
16 June 2020