MiMeDB: Showing metabocard for 2-Oxohept-3-ene-1,7-dioate (MMDBc0049966)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:16 UTC

Update Date

2022-09-01 02:17:37 UTC

Metabolite ID

MMDBc0049966

Metabolite Identification

Common Name

2-Oxohept-3-ene-1,7-dioate

Description

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      28.923 -23.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.587 -23.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.930 -25.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.256 -23.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.267 -26.243   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.600 -26.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      24.919 -23.184   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.273 -27.779   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.597 -25.472   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.589 -23.955   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      22.259 -23.191   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.596 -25.491   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4   10                                                       
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Synonyms

Value	Source
2-Oxohept-3-ene-1,7-dioate	ChEBI
2-Oxohept-3-enedioate	ChEBI
2-Oxohept-3-ene-1,7-dioic acid	Generator
2-Oxohept-3-enedioic acid	Generator
cis-2-Oxohept-3-enedioate	Generator

Molecular Formula

C₇H₈O₅

Average Mass

172.136

Monoisotopic Mass

172.037173358

IUPAC Name

(3Z)-2-oxohept-3-enedioic acid

Traditional Name

cis-2-oxohept-3-enedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC\C=C/C(=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-

InChI Key

HYVSZVZMTYIHKF-IWQZZHSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Alpha-keto acid
Fatty acyl
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Acryloyl-group
Alpha-hydroxy ketone
Alpha,beta-unsaturated ketone
Enone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxohept-3-enedioic acid (CHEBI:1254 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.6 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.78	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.18 m³·mol⁻¹	ChemAxon
Polarizability	15.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-be13f0d57de84b66fcfe	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-5900000000-de14138d7fd84adcd996	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyr-9100000000-f1ce626b0182929a24d1	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-6380740bc69c166fa98a	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kdi-1900000000-3f11e56c50593e4019a4	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-e18f35b0a53bec5455df	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007865	2-Hydroxyhepta-2-4-dienedioate	2-Oxohept-3-ene-1,7-dioate	Not Available		VMH	30371894
MMDBr0007931	2-Oxohept-3-ene-1,7-dioate	2,4-Dihydroxyhept-2-enedioate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	52	Human feces; Human sputum; Human	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Firmicutes	21	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	28	Human feces; Human ; Human nasopharyngeal swab	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03063

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280566

PDB ID

Not Available

ChEBI ID

1254

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 2-Oxohept-3-ene-1,7-dioate (MMDBc0049966)

MOL for #<Metabolite:0x00007fdb504b3b28>

3D MOL for #<Metabolite:0x00007fdb504b3b28>

3D SDF for #<Metabolite:0x00007fdb504b3b28>

3D-SDF for #<Metabolite:0x00007fdb504b3b28>

PDB for #<Metabolite:0x00007fdb504b3b28>

3D PDB for #<Metabolite:0x00007fdb504b3b28>

SMILES for #<Metabolite:0x00007fdb504b3b28>

INCHI for #<Metabolite:0x00007fdb504b3b28>

Structure for #<Metabolite:0x00007fdb504b3b28>

3D Structure for #<Metabolite:0x00007fdb504b3b28>