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:13705 - acetoacetate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
acetoacetate
ChEBI ID
CHEBI:13705
Definition
A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C4H5O3
Net Charge
-1
Average Mass
101.08070
Monoisotopic Mass
101.02442
InChI
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChIKey
WDJHALXBUFZDSR-UHFFFAOYSA-M
SMILES
CC(=O)CC([O-])=O
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
DOI
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
acetoacetate (
CHEBI:13705
)
has functional parent
butyrate (
CHEBI:17968
)
acetoacetate (
CHEBI:13705
)
has role
human metabolite (
CHEBI:77746
)
acetoacetate (
CHEBI:13705
)
is a
3-oxo fatty acid anion (
CHEBI:133292
)
acetoacetate (
CHEBI:13705
)
is conjugate base of
acetoacetic acid (
CHEBI:15344
)
Incoming
acetoacetic acid (
CHEBI:15344
)
is conjugate acid of
acetoacetate (
CHEBI:13705
)
IUPAC Name
3-oxobutanoate
Synonyms
Sources
acetoacetate
UniProt
Acetoacetate
KEGG COMPOUND
Acetoacetate ion(1-)
ChemIDplus
Butanoic acid, 3-oxo-, ion(1-)
ChemIDplus
Manual Xrefs
Databases
3-KETOBUTYRATE
MetaCyc
C00164
KEGG COMPOUND
c0069
UM-BBD
View more database links
Registry Numbers
Types
Sources
141-81-1
CAS Registry Number
ChemIDplus
4128534
Reaxys Registry Number
Reaxys
Last Modified
06 February 2017