MiMeDB: Showing metabocard for dipropyl succinate (MMDBc0033440)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:48:41 UTC

Update Date

2022-08-31 22:36:05 UTC

Metabolite ID

MMDBc0033440

Metabolite Identification

Common Name

dipropyl succinate

Description

dipropyl succinate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. dipropyl succinate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13549                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.081   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.748  -0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.414  -1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.415   1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.081  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.082   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.413   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.416  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.414  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.415   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.749   0.385   0.000  0.00  0.00           C+0
CONECT    1    7   11                                                       
CONECT    2    8   12                                                       
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    1    9                                                       
CONECT    8    2   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    1    3    5                                                  
CONECT   12    2    4    6                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Synonyms

Value	Source
Dipropyl succinic acid	Generator

Molecular Formula

C₁₀H₁₈O₄

Average Mass

202.2475

Monoisotopic Mass

202.120509064

IUPAC Name

1,4-dipropyl butanedioate

Traditional Name

1,4-dipropyl butanedioate

CAS Registry Number

925-15-5

SMILES

CCCOC(=O)CCC(=O)OCCC

InChI Identifier

InChI=1S/C10H18O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-8H2,1-2H3

InChI Key

SZHZCPHKDJWHNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	3.27 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.65	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	51.62 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-00kf-9600000000-4d9898921b9e7701871b	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-4590000000-5762991fd93102e186ae	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-947d603523d9f369bbe7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ddfa83bfbf3dca1c3e57	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udl-4790000000-0a669ecf22bf3522451b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-8910000000-301bb0588398a4fc250c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9300000000-7ae50e1a655ecbada555	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Patel S, Shibamoto T: Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine. J Agric Food Chem. 2002 Sep 25;50(20):5649-53. doi: 10.1021/jf020337f. [PubMed:12236692 ]

Showing metabocard for dipropyl succinate (MMDBc0033440)

MOL for #<Metabolite:0x00007f46d82638f8>

3D MOL for #<Metabolite:0x00007f46d82638f8>

3D SDF for #<Metabolite:0x00007f46d82638f8>

3D-SDF for #<Metabolite:0x00007f46d82638f8>

PDB for #<Metabolite:0x00007f46d82638f8>

3D PDB for #<Metabolite:0x00007f46d82638f8>

SMILES for #<Metabolite:0x00007f46d82638f8>

INCHI for #<Metabolite:0x00007f46d82638f8>

Structure for #<Metabolite:0x00007f46d82638f8>

3D Structure for #<Metabolite:0x00007f46d82638f8>