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Showing metabocard for Gamma-delta-Dioxovaleric acid (HMDB0013233)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:51:25 UTC
Update Date2023-02-21 17:17:57 UTC
HMDB IDHMDB0013233
Secondary Accession Numbers
  • HMDB13233
Metabolite Identification
Common NameGamma-delta-Dioxovaleric acid
DescriptionGamma-delta-Dioxovaleric acid, also known as 4-oxoglutarate semialdehyde or 4,5-dioxopentanoate, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Gamma-delta-Dioxovaleric acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Gamma-delta-Dioxovaleric acid.
Structure
Data?1676999877
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013233 (Gamma-delta-Dioxovaleric acid)


  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    6.6497  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497  -12.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -11.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -10.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
M  END
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3D MOL for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

HMDB0013233
     RDKit          3D
Gamma-delta-Dioxovaleric acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.8230    1.1139    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.6101   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.3020   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.7695   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.7009    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.0936    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1053   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.5330   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.8423    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.8855   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.6623    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.7676    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.1333    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.3880    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.3393    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0013233 (Gamma-delta-Dioxovaleric acid)


  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    6.6497  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497  -12.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -11.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -10.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013233

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

> <INCHI_KEY>
YHUFRVYVNKGICT-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22031903568083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.02081323133333319

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.184655951148393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8258623112012122

> <JCHEM_PKA_STRONGEST_BASIC>
-8.166428234808944

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
27.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dioxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

HMDB0013233
     RDKit          3D
Gamma-delta-Dioxovaleric acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.8230    1.1139    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.6101   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.3020   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.7695   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -0.7009    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.0936    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1053   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.5330   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.8423    0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.8855   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.6623    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.7676    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.1333    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.3880    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.3393    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      12.413 -21.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.953 -21.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.723 -22.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.263 -22.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.033 -23.726   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.573 -23.726   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.263 -25.060   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.643 -22.393   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.723 -19.725   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

COMPND    HMDB0013233
HETATM    1  O1  UNL     1      -2.823   1.114   0.224  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.375   0.610  -0.837  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.239  -0.302  -0.834  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.841  -0.770  -1.926  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.536  -0.701   0.385  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.653   0.094   0.767  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.749   0.105  -0.211  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.663  -0.533  -1.270  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.877   0.842   0.076  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.873   0.886  -1.752  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.252  -0.662   1.250  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.234  -1.768   0.281  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.407   1.133   1.099  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.076  -0.388   1.696  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.748   0.339   0.198  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    5
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

OC(=O)CCC(=O)C=O
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INCHI for HMDB0013233 (Gamma-delta-Dioxovaleric acid)

InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,5-DioxopentanoateChEBI
4-Oxoglutarate semialdehydeChEBI
4,5-Dioxopentanoic acidGenerator
4-Oxoglutaric acid semialdehydeGenerator
g-delta-DioxovalerateGenerator
g-delta-Dioxovaleric acidGenerator
gamma-delta-DioxovalerateGenerator
Γ-δ-dioxovalerateGenerator
Γ-δ-dioxovaleric acidGenerator
4,5-Dioxovaleric acidMeSH
gamma,delta-DioxovalerateMeSH
g-δ-dioxovalerateGenerator, HMDB
g-δ-dioxovaleric acidGenerator, HMDB
Chemical FormulaC5H6O4
Average Molecular Weight130.0987
Monoisotopic Molecular Weight130.02660868
IUPAC Name4,5-dioxopentanoic acid
Traditional Name4,5-dioxopentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C=O
InChI Identifier
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
InChI KeyYHUFRVYVNKGICT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Short-chain keto acid
  • Alpha-ketoaldehyde
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility58.7 g/LALOGPS
logP-0.41ALOGPS
logP0.021ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.94 m³·mol⁻¹ChemAxon
Polarizability11.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.51831661259
DarkChem[M-H]-122.63731661259
DeepCCS[M+H]+125.86630932474
DeepCCS[M-H]-123.14530932474
DeepCCS[M-2H]-159.83130932474
DeepCCS[M+Na]+134.73830932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-125.132859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gamma-delta-Dioxovaleric acidOC(=O)CCC(=O)C=O1928.9Standard polar33892256
Gamma-delta-Dioxovaleric acidOC(=O)CCC(=O)C=O936.9Standard non polar33892256
Gamma-delta-Dioxovaleric acidOC(=O)CCC(=O)C=O1106.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gamma-delta-Dioxovaleric acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC(=O)C=O1326.1Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,1TMS,isomer #2C[Si](C)(C)OC(C=O)=CCC(=O)O1400.7Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C1514.8Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C1413.2Standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C1571.6Standard polar33892256
Gamma-delta-Dioxovaleric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(=O)C=O1581.9Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)=CCC(=O)O1680.6Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C(C)(C)C1998.1Semi standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C(C)(C)C1845.7Standard non polar33892256
Gamma-delta-Dioxovaleric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC=C(C=O)O[Si](C)(C)C(C)(C)C1842.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gamma-delta-Dioxovaleric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-fc2cf6a68672c069c40d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gamma-delta-Dioxovaleric acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-7900000000-dcbbfde08d90d09b23d12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gamma-delta-Dioxovaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gamma-delta-Dioxovaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 10V, Positive-QTOFsplash10-03di-4900000000-080c9829311e7ab02b5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 20V, Positive-QTOFsplash10-03y1-9300000000-792d9d0b3040e058f7092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 40V, Positive-QTOFsplash10-0a4i-9000000000-fdbc51824a09261619722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 10V, Negative-QTOFsplash10-004i-1900000000-7c344a5cd45bc790e0a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 20V, Negative-QTOFsplash10-0r2a-9800000000-66c52bb7dba4415509702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 40V, Negative-QTOFsplash10-0a4i-9000000000-6ebdf3e036a8949b92622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 10V, Negative-QTOFsplash10-01ri-7900000000-51ce480395e9691cfa022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 20V, Negative-QTOFsplash10-0a4i-9000000000-64247810f585e96323542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 40V, Negative-QTOFsplash10-0a4l-9000000000-f48888a7d79528a136f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 10V, Positive-QTOFsplash10-06rl-9300000000-a9ac543d860aebfc63442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 20V, Positive-QTOFsplash10-0a4u-9000000000-6fa1912ca17ad42fd1c52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gamma-delta-Dioxovaleric acid 40V, Positive-QTOFsplash10-052f-9000000000-f952b2bfabcaede480372021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029349
KNApSAcK IDNot Available
Chemspider ID106654
KEGG Compound IDC02800
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119412
PDB IDHKV
ChEBI ID17204
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available