4,6-dioxoheptanoic acid (CHEBI:87897)

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CHEBI:87897 - 4,6-dioxoheptanoic acid

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ChEBI Name	4,6-dioxoheptanoic acid

ChEBI ID	CHEBI:87897

Definition	A dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:45625

Supplier Information	ChemicalBook:CB3746093, eMolecules:496404, eMolecules:1971016, eMolecules:7351983, ZINC000000895210

Download	Molfile XML SDF

more structures >>

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21 20 0 0 0 0 999 V2000

-0.0100 0.0000 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.9120 0.0000 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0750 0.0000 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1290 0.0000 3.0200 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.7420 0.0000 4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.6030 0.0000 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5210 0.0000 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0720 0.0000 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2720 0.0000 -3.3100 O 0 0 0 0 0 0 0 0 0 0 0 0

0.7310 0.0000 -4.2420 O 0 0 0 0 0 0 0 0 0 0 0 0

1.1890 0.0000 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.5410 -0.8900 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5410 0.8900 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2190 -0.8900 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2190 0.8900 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0

0.0180 0.0000 5.2310 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3640 0.8900 4.5490 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3640 -0.8900 4.5490 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1360 0.8900 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1360 -0.8900 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3500 0.0000 -5.1310 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 6 1 0 0 0 0

1 11 2 0 0 0 0

2 3 1 0 0 0 0

2 12 1 0 0 0 0

2 13 1 0 0 0 0

3 4 2 0 0 0 0

3 5 1 0 0 0 0

5 16 1 0 0 0 0

5 17 1 0 0 0 0

5 18 1 0 0 0 0

6 7 1 0 0 0 0

6 14 1 0 0 0 0

6 15 1 0 0 0 0

7 8 1 0 0 0 0

7 19 1 0 0 0 0

7 20 1 0 0 0 0

8 9 2 0 0 0 0

8 10 1 0 0 0 0

10 21 1 0 0 0 0

M END): 28 ms

reading 21 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

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21 atoms created

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Molfile expand

Formula

C7H10O4

Net Charge

Average Mass

158.152

Monoisotopic Mass

158.05791

InChI

InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

InChIKey

WYEPBHZLDUPIOD-UHFFFAOYSA-N

SMILES

CC(CC(CCC(O)=O)=O)=O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in blood (UBERON:0000178). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in amniotic fluid (BTO:0000068). See: PubMed
Homo sapiens (NCBI:txid9606)	See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

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	4,6-dioxoheptanoic acid (CHEBI:87897) has role human metabolite (CHEBI:77746) 4,6-dioxoheptanoic acid (CHEBI:87897) is a β-diketone (CHEBI:67265) 4,6-dioxoheptanoic acid (CHEBI:87897) is a dioxo monocarboxylic acid (CHEBI:35951)

IUPAC Name

4,6-dioxoheptanoic acid

Synonym	Source
succinylacetone	ChemIDplus

Manual Xrefs	Databases
HMDB0000635	HMDB
SHU	PDBeChem
US2011201539	Patent
View more database links

Registry Numbers	Types	Sources
2436097	Reaxys Registry Number	Reaxys
51568-18-4	CAS Registry Number	ChemIDplus

Citations	Types	Sources
10073910	PubMed citation	Europe PMC
12052898	PubMed citation	Europe PMC
16414314	PubMed citation	Europe PMC
16448836	PubMed citation	Europe PMC
17133337	PubMed citation	Europe PMC
20351174	PubMed citation	Europe PMC
22455637	PubMed citation	Europe PMC
22456946	PubMed citation	Europe PMC
22521492	PubMed citation	Europe PMC
22906829	PubMed citation	Europe PMC
25066104	PubMed citation	Europe PMC
2889780	PubMed citation	Europe PMC

Last Modified

06 April 2016

CHEBI:87897 - 4,6-dioxoheptanoic acid

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