Hmdb loader

Showing metabocard for Diethyl succinate (HMDB0033838)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:43 UTC
Update Date2023-02-21 17:23:40 UTC
HMDB IDHMDB0033838
Secondary Accession Numbers
  • HMDB33838
Metabolite Identification
Common NameDiethyl succinate
DescriptionDiethyl succinate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethyl succinate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033838 (Diethyl succinate)

  Mrv1652305271900092D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033838 (Diethyl succinate)

HMDB0033838
     RDKit          3D
Diethyl succinate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.0956    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.6856   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.9709   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.0224   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    1.1864   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.3021   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    1.0039   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.7762   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.7680   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4610   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -0.5945   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.1405    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.0226    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.3170    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5074    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.0077   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.6507   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.6702   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.9835    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7255   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.4930    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.0715   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.6236   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.6239    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.3257    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.0244    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0033838 (Diethyl succinate)

  Mrv1652305271900092D          

 12 11  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033838

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
DKMROQRQHGEIOW-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.375993795986282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl butanedioate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.6069210539999994

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736860501786882

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
42.57240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl succinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033838 (Diethyl succinate)

HMDB0033838
     RDKit          3D
Diethyl succinate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.5567   -0.0956    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.6856   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -0.9709   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.0224   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    1.1864   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -0.3021   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    1.0039   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.7762   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    1.7680   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.4610   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -0.5945   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.1405    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.0226    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.3170    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.5074    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    0.0077   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.6507   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -0.6702   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.9835    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7255   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    1.4930    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.0715   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -1.6236   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.6239    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.3257    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.0244    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0033838 (Diethyl succinate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.494  -0.357   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9   11                                                  
CONECT    8    6   10   12                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    3    7                                                       
CONECT   12    4    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0033838 (Diethyl succinate)

COMPND    HMDB0033838
HETATM    1  C1  UNL     1       4.557  -0.096   0.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.078  -0.686  -0.652  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.715  -0.971  -0.679  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.744   0.022  -0.497  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.178   1.186  -0.308  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.289  -0.302  -0.530  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.458   1.004  -0.299  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.926   0.776  -0.315  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.672   1.768  -0.137  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.521  -0.461  -0.515  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.950  -0.594  -0.515  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.479  -0.141   0.832  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.685   1.023   0.579  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.908  -0.317   1.503  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.585  -0.507   0.859  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.397   0.008  -1.466  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.618  -1.651  -0.873  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.035  -0.670  -1.527  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.014  -0.984   0.277  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.245   1.726  -1.122  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.146   1.493   0.646  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.351   0.072  -1.316  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.234  -1.624  -0.721  1.00  0.00           H  
HETATM   24  H12 UNL     1      -5.264   0.624   0.749  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.648   0.326   1.422  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.811  -1.024   1.448  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   24   25   26
END
Download

SMILES for HMDB0033838 (Diethyl succinate)

CCOC(=O)CCC(=O)OCC
Download

INCHI for HMDB0033838 (Diethyl succinate)

InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Diethyl succinic acidGenerator
Butanedioic acid, diethyl esterHMDB
Diethyl butanedioateHMDB
Diethyl butanoateHMDB
Diethyl ester OF butanedioic acidHMDB
Ethyl succinateHMDB
Succinic acid, diethyl esterHMDB
1,4-Diethyl butanedioic acidGenerator
Diethyl succinateMeSH
Chemical FormulaC8H14O4
Average Molecular Weight174.1944
Monoisotopic Molecular Weight174.089208936
IUPAC Name1,4-diethyl butanedioate
Traditional Namediethyl succinate
CAS Registry Number123-25-1
SMILES
CCOC(=O)CCC(=O)OCC
InChI Identifier
InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChI KeyDKMROQRQHGEIOW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-21 °CNot Available
Boiling Point217.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.1 mg/mL at 25 °CNot Available
LogP1.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012012
KNApSAcK IDC00050494
Chemspider ID13865630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiethyl succinate
METLIN IDNot Available
PubChem Compound31249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.