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Showing metabocard for 2,5-Dioxopentanoate (HMDB0060365)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:56:39 UTC
Update Date2023-02-21 17:29:55 UTC
HMDB IDHMDB0060365
Secondary Accession Numbers
  • HMDB60365
Metabolite Identification
Common Name2,5-Dioxopentanoate
Description2,5-Dioxopentanoate belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2,5-Dioxopentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,5-Dioxopentanoate exists in all living organisms, ranging from bacteria to humans. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
Structure
Data?1677000595
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060365 (2,5-Dioxopentanoate)


  Mrv0541 05161317562D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
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3D MOL for HMDB0060365 (2,5-Dioxopentanoate)

HMDB0060365
     RDKit          3D
2,5-Dioxopentanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.5712    0.4421   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.2578   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.3670   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.6765    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.0481    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.5102    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.2103   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.2682   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.8865   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.3232   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.9499    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.0793   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3544    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.3079   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.6945    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0060365 (2,5-Dioxopentanoate)


  Mrv0541 05161317562D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060365

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VHKNBDIQDAXGBL-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.222607527519521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.2678795520000001

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.029919491750867

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8840687435844696

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9536088119585395

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
27.957600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoglutarate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060365 (2,5-Dioxopentanoate)

HMDB0060365
     RDKit          3D
2,5-Dioxopentanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    3.5712    0.4421   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.2578   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.3670   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.6765    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.0481    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.5102    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.2103   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -0.2682   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.8865   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -1.3232   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.9499    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.0793   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.3544    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -1.3079   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.6945    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0060365 (2,5-Dioxopentanoate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0060365 (2,5-Dioxopentanoate)

COMPND    HMDB0060365
HETATM    1  O1  UNL     1       3.571   0.442  -0.470  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.604  -0.258  -0.306  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.293   0.367  -0.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.197  -0.676   0.133  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.067   0.048   0.390  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.269   0.510   1.527  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.040   0.210  -0.666  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.799  -0.268  -1.798  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.224   0.887  -0.432  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.690  -1.323  -0.349  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.315   0.950   0.900  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.977   1.079  -0.838  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.436  -1.354   0.960  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.091  -1.308  -0.781  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.777   0.694   0.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   15
END
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SMILES for HMDB0060365 (2,5-Dioxopentanoate)

OC(=O)C(=O)CCC=O
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INCHI for HMDB0060365 (2,5-Dioxopentanoate)

InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Oxoglutarate semialdehydeChEBI
2-Oxoglutaric acid semialdehydeGenerator
2,5-Dioxopentanoic acidGenerator
2,5-DioxopentanoateChEBI
Chemical FormulaC5H6O4
Average Molecular Weight130.0987
Monoisotopic Molecular Weight130.02660868
IUPAC Name2,5-dioxopentanoic acid
Traditional Name2-oxoglutarate semialdehyde
CAS Registry NumberNot Available
SMILES
OC(=O)C(=O)CCC=O
InChI Identifier
InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)
InChI KeyVHKNBDIQDAXGBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Short-chain keto acid
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Alpha-hydrogen aldehyde
  • 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
StateNot Available
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 Solubility53.6 g/LALOGPS
logP-0.02ALOGPS
logP-0.27ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.96 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]+127.69531661259
DarkChem[M-H]-123.82131661259
DeepCCS[M+H]+128.51530932474
DeepCCS[M-H]-126.32630932474
DeepCCS[M-2H]-162.28430932474
DeepCCS[M+Na]+137.09430932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-130.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.27 minutes32390414
Predicted by Siyang on May 30, 20228.9865 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid989.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid248.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid315.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)195.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid636.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid173.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid839.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate624.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA260.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water256.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DioxopentanoateOC(=O)C(=O)CCC=O2153.9Standard polar33892256
2,5-DioxopentanoateOC(=O)C(=O)CCC=O945.5Standard non polar33892256
2,5-DioxopentanoateOC(=O)C(=O)CCC=O1121.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dioxopentanoate,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CCC=O1287.9Semi standard non polar33892256
2,5-Dioxopentanoate,1TMS,isomer #2C[Si](C)(C)OC(=CCC=O)C(=O)O1403.6Semi standard non polar33892256
2,5-Dioxopentanoate,1TMS,isomer #3C[Si](C)(C)OC=CCC(=O)C(=O)O1375.0Semi standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C1429.6Semi standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C1371.6Standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C1508.7Standard polar33892256
2,5-Dioxopentanoate,2TMS,isomer #2C[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C1461.9Semi standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #2C[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C1401.1Standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #2C[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C1567.4Standard polar33892256
2,5-Dioxopentanoate,2TMS,isomer #3C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O1576.0Semi standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #3C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O1496.5Standard non polar33892256
2,5-Dioxopentanoate,2TMS,isomer #3C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O1750.3Standard polar33892256
2,5-Dioxopentanoate,3TMS,isomer #1C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1622.4Semi standard non polar33892256
2,5-Dioxopentanoate,3TMS,isomer #1C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1521.7Standard non polar33892256
2,5-Dioxopentanoate,3TMS,isomer #1C[Si](C)(C)OC=CC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1583.9Standard polar33892256
2,5-Dioxopentanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCC=O1550.8Semi standard non polar33892256
2,5-Dioxopentanoate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CCC=O)C(=O)O1646.4Semi standard non polar33892256
2,5-Dioxopentanoate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CCC(=O)C(=O)O1631.4Semi standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C(C)(C)C1883.6Semi standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C(C)(C)C1789.0Standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCC=O)O[Si](C)(C)C(C)(C)C1796.6Standard polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1900.3Semi standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1846.6Standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1842.3Standard polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2034.9Semi standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O1926.1Standard non polar33892256
2,5-Dioxopentanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O1973.1Standard polar33892256
2,5-Dioxopentanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2234.0Semi standard non polar33892256
2,5-Dioxopentanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2103.9Standard non polar33892256
2,5-Dioxopentanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1936.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dioxopentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-9000000000-377953d8c75ca6f8b4f62017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dioxopentanoate GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9200000000-11aa6a7e16f7cd8196962017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dioxopentanoate 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 - 2,5-Dioxopentanoate 10V, Positive-QTOFsplash10-03e9-5900000000-b779cddec9f446feb30b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopentanoate 20V, Positive-QTOFsplash10-07bv-9200000000-9df87f0c938c9f7430492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopentanoate 40V, Positive-QTOFsplash10-0a4u-9000000000-03f1c95daea1111adde82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopentanoate 10V, Negative-QTOFsplash10-004i-3900000000-e272bd802136424234072017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopentanoate 20V, Negative-QTOFsplash10-01s9-9500000000-b35a75d7fba0b28d73e42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dioxopentanoate 40V, Negative-QTOFsplash10-000x-9000000000-1c3288e1517226f727492017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00433
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound523
PDB IDNot Available
ChEBI ID17415
Food Biomarker OntologyNot Available
VMH ID25DOP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
2,5-Dioxopentanoate + NADP + Water → Oxoglutaric acid + NADPH + Hydrogen Iondetails
Enzyme Details
2. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
2,5-Dioxopentanoate + NADP + Water → Oxoglutaric acid + NADPH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
2,5-Dioxopentanoate + NADP + Water → Oxoglutaric acid + NADPH + Hydrogen Iondetails