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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:05 UTC

Update Date

2023-02-21 17:21:52 UTC

HMDB ID

HMDB0032306

Secondary Accession Numbers

HMDB32306

Metabolite Identification

Common Name

Diethyl oxalpropionate

Description

Diethyl oxalpropionate, also known as methyloxalacetic acid diethyl ester or diethyl methyloxalacetate, is a member of the class of compounds known as beta-keto acids and derivatives. These compounds are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. Diethyl oxalpropionate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, diethyl oxalpropionate is primarily located in the cytoplasm.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304041819402D          

 14 13  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
    4.7289   -2.2539    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
    5.4434   -0.1914    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032306

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
OQOCQBJWOCRPQY-UHFFFAOYSA-N

> <FORMULA>
C9H14O5

> <MOLECULAR_WEIGHT>
202.2045

> <EXACT_MASS>
202.084123558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.093591855537976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-methyl-3-oxobutanedioate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.7398260323333337

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530073007014773

> <JCHEM_PKA_STRONGEST_BASIC>
-7.068367862206744

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
47.943700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl oxalpropionate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-18         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       8.827  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.161  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.494  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6   11   13                                                  
CONECT    9    7   12   14                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    4    8                                                       
CONECT   14    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0032306
HETATM    1  C1  UNL     1      -4.803  -0.440   0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.249  -0.095  -1.044  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.892  -0.483  -1.159  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.927   0.024  -0.320  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.300   0.848   0.554  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.514  -0.356  -0.412  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.105  -1.174  -1.270  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.475   0.230   0.525  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.448   1.729   0.320  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.809  -0.356   0.316  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.969  -1.229  -0.567  1.00  0.00           O  
HETATM   12  O5  UNL     1       2.921   0.003   1.049  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.174  -0.604   0.793  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.614  -0.351  -0.636  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.494  -1.306   0.280  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.393   0.422   0.748  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.001  -0.680   1.040  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.803  -0.704  -1.811  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.384   0.994  -1.275  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.116   0.015   1.560  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.050   2.005  -0.684  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.248   2.182   1.055  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.459   2.179   0.383  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.937  -0.231   1.494  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.038  -1.704   0.972  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.794   0.180  -1.152  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.762  -1.342  -1.132  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.549   0.245  -0.623  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   24   25
CONECT   14   26   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diethyl 2-methyloxosuccinate	ChEBI
Diethyl 3-methyl-2-oxosuccinate	ChEBI
Diethyl methyloxobutanedioate	ChEBI
Ethyl alpha-ethoxalylpropionate	ChEBI
Butanedioic acid, 2-methyl-3-oxo-, 1,4-diethyl ester	Kegg
Diethyl 2-methyloxosuccinic acid	Generator
Diethyl 3-methyl-2-oxosuccinic acid	Generator
Diethyl methyloxobutanedioic acid	Generator
Ethyl a-ethoxalylpropionate	Generator
Ethyl a-ethoxalylpropionic acid	Generator
Ethyl alpha-ethoxalylpropionic acid	Generator
Ethyl α-ethoxalylpropionate	Generator
Ethyl α-ethoxalylpropionic acid	Generator
Butanedioate, 2-methyl-3-oxo-, 1,4-diethyl ester	Generator
Diethyl oxalpropionic acid	Generator
Butanedioic acid, 2-methyl-3-oxo-, diethyl ester	HMDB
Butanedioic acid, methyloxo-, diethyl ester	HMDB
Diethyl 2-methyl-3-oxobutanedioate	HMDB
Diethyl 2-methyl-3-oxosuccinate	HMDB
DIETHYL-2-methyl-3-oxosuccinATE	HMDB
Methyloxalacetic acid diethyl ester	HMDB
Oxalacetic acid, methyl-, diethyl ester	HMDB
Oxalacetic acid, methyl-, diethyl ester (8ci)	HMDB
Propanoic acid, 2-(ethoxyoxoacetyl)-, ethyl ester	HMDB
Diethyl 2-methyl-3-oxosuccinic acid	HMDB
Diethyl oxalpropionate	ChEBI

Chemical Formula

C₉H₁₄O₅

Average Molecular Weight

202.2045

Monoisotopic Molecular Weight

202.084123558

IUPAC Name

1,4-diethyl 2-methyl-3-oxobutanedioate

Traditional Name

diethyl oxalpropionate

CAS Registry Number

759-65-9

SMILES

CCOC(=O)C(C)C(=O)C(=O)OCC

InChI Identifier

InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3

InChI Key

OQOCQBJWOCRPQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-keto acid
Fatty acyl
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Alpha-keto acid
Ketone
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

ethyl ester (CHEBI:16879 )
succinate ester (CHEBI:16879 )
alpha-ketoester (CHEBI:16879 )
beta-ketoester (CHEBI:16879 )
a small molecule (DIETHYL-2-METHYL-3-OXOSUCCINATE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032306)
Cytoplasm (HMDB: HMDB0032306)

Source

Endogenous

Endogenous (HMDB: HMDB0032306)

Exogenous

Food

Food (HMDB: HMDB0032306)

Exogenous (HMDB: HMDB0032306)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.46 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.74	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.94 m³·mol⁻¹	ChemAxon
Polarizability	20.09 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.359	30932474
DeepCCS	[M-H]-	144.001	30932474
DeepCCS	[M-2H]-	178.534	30932474
DeepCCS	[M+Na]+	154.147	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.14 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8824 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.98 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1986.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	421.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	238.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	519.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	600.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1037.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1428.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	446.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	398.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	53.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl oxalpropionate	CCOC(=O)C(C)C(=O)C(=O)OCC	1861.0	Standard polar	33892256
Diethyl oxalpropionate	CCOC(=O)C(C)C(=O)C(=O)OCC	1165.6	Standard non polar	33892256
Diethyl oxalpropionate	CCOC(=O)C(C)C(=O)C(=O)OCC	1297.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethyl oxalpropionate,1TMS,isomer #1	CCOC(=O)C(C)=C(O[Si](C)(C)C)C(=O)OCC	1504.5	Semi standard non polar	33892256
Diethyl oxalpropionate,1TMS,isomer #1	CCOC(=O)C(C)=C(O[Si](C)(C)C)C(=O)OCC	1413.4	Standard non polar	33892256
Diethyl oxalpropionate,1TBDMS,isomer #1	CCOC(=O)C(C)=C(O[Si](C)(C)C(C)(C)C)C(=O)OCC	1698.8	Semi standard non polar	33892256
Diethyl oxalpropionate,1TBDMS,isomer #1	CCOC(=O)C(C)=C(O[Si](C)(C)C(C)(C)C)C(=O)OCC	1594.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl oxalpropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9600000000-0672d3e66387b6dcadef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl oxalpropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl oxalpropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 10V, Positive-QTOF	splash10-0udi-1950000000-17d420113bb5e1a37804	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 20V, Positive-QTOF	splash10-0zi0-9500000000-e6bd7966384369c20eb7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 40V, Positive-QTOF	splash10-0a4i-9100000000-53dd7441fb9f51ef2c29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 10V, Negative-QTOF	splash10-0udi-1950000000-173e7d7c502ace685ba0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 20V, Negative-QTOF	splash10-0pc0-9810000000-adee4c2739d46e5960d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 40V, Negative-QTOF	splash10-0a4j-9100000000-07e697bfa3dc26938994	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 10V, Positive-QTOF	splash10-0fb9-3900000000-a5122c6e36a534e6925a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 20V, Positive-QTOF	splash10-0pbi-9500000000-194c9c6e2c3d7e255847	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 40V, Positive-QTOF	splash10-0a4i-9100000000-99166a172e2206f7a03e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 10V, Negative-QTOF	splash10-0umi-3920000000-f913010a7f7d02113d08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 20V, Negative-QTOF	splash10-0aea-9400000000-f79aac9cf1c12b4ebea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diethyl oxalpropionate 40V, Negative-QTOF	splash10-0aba-9100000000-cd06a65829835b69bb91	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009550

KNApSAcK ID

Not Available

Chemspider ID

88226

KEGG Compound ID

C04067

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97750

PDB ID

Not Available

ChEBI ID

16879

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Diethyl oxalpropionate (HMDB0032306)

MOL for HMDB0032306 (Diethyl oxalpropionate)

3D MOL for HMDB0032306 (Diethyl oxalpropionate)

3D SDF for HMDB0032306 (Diethyl oxalpropionate)

3D-SDF for HMDB0032306 (Diethyl oxalpropionate)

PDB for HMDB0032306 (Diethyl oxalpropionate)

3D PDB for HMDB0032306 (Diethyl oxalpropionate)

SMILES for HMDB0032306 (Diethyl oxalpropionate)

INCHI for HMDB0032306 (Diethyl oxalpropionate)

Structure for HMDB0032306 (Diethyl oxalpropionate)

3D Structure for HMDB0032306 (Diethyl oxalpropionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra