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Showing NP-Card for Glutarate semialdehyde (NP0091993)

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Record Information
Version2.0
Created at2022-05-11 18:54:10 UTC
Updated at2022-05-11 18:54:11 UTC
NP-MRD IDNP0091993
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlutarate semialdehyde
DescriptionGlutarate semialdehyde, also known as 5-oxo-valeric acid or 5-oxopentanoate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Glutarate semialdehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In the lysine degradation IV pathway, glutarate semialdehyde reacts with NADP+ and H2O to produce glutarate, NADPH, and H+. Glutarate semialdehyde is found in Apis cerana and Trypanosoma brucei. Glutarate semialdehyde exists in all living organisms, ranging from bacteria to humans.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091993 (Glutarate semialdehyde)


  Mrv0541 02241203522D          

  8  7  0  0  0  0            999 V2000
   12.9073   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3362   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   -8.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -7.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -7.2801    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  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for NP0091993 (Glutarate semialdehyde)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.6292    1.0410   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.1799   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -0.3350    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    0.2962   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.3702    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.1470    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.2675    1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.4865   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.2353   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -0.0761    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.4383    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.3743    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    0.1007   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -1.4499    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -0.2125    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    0.1658   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  8 16  1  0
  5 14  1  0
  5 15  1  0
  4 12  1  0
  4 13  1  0
  3 10  1  0
  3 11  1  0
  2  9  1  0
M  END
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3D SDF for NP0091993 (Glutarate semialdehyde)


  Mrv0541 02241203522D          

  8  7  0  0  0  0            999 V2000
   12.9073   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3362   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   -8.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -7.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -7.2801    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  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

> <INCHI_KEY>
VBKPPDYGFUZOAJ-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.259526180472978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.11253055466666681

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.093422671780562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327464753861699

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944627704913942

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.212600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091993 (Glutarate semialdehyde)

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PDB for NP0091993 (Glutarate semialdehyde)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      24.094 -15.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.427 -15.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.761 -15.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.095 -15.130   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      29.428 -15.900   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.760 -15.130   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.095 -13.590   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.760 -13.590   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    1    8                                                       
CONECT    7    4                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0091993 (Glutarate semialdehyde)
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SMILES for NP0091993 (Glutarate semialdehyde)
OC(=O)CCCC=O
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INCHI for NP0091993 (Glutarate semialdehyde)
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
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Synonyms
ValueSource
2-Formylethylacetic acidChEBI
4-Formylbutyric acidChEBI
5-oxo-ValeriansaeureChEBI
5-oxo-Valeric acidChEBI
5-OxopentanoateChEBI
5-Oxovaleric acidChEBI
2-FormylethylacetateGenerator
4-FormylbutyrateGenerator
5-oxo-ValerateGenerator
5-Oxopentanoic acidGenerator
5-OxovalerateGenerator
Glutaric acid semialdehydeGenerator
5-oxo-PentanoateHMDB
5-oxo-Pentanoic acidHMDB
Glutarate semialdehydeChEBI
Chemical FormulaC5H8O3
Average Mass116.1152 Da
Monoisotopic Mass116.04734 Da
IUPAC Name5-oxopentanoic acid
Traditional Name5-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCC=O
InChI Identifier
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)
InChI KeyVBKPPDYGFUZOAJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Apis ceranaLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentStraight chain fatty acids  
Alternative Parents
Substituents
  • Straight chain fatty acid
    • 

  • Alpha-hydrogen aldehyde
    • 

  • 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.07ALOGPS
logP-0.11ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)4.33ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.21 m³·mol⁻¹ChemAxon
Polarizability11.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012233  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028876  
KNApSAcK IDNot Available
Chemspider ID388989  
KEGG Compound IDC03273  
BioCyc IDCPD-654  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439963  
PDB IDNot Available
ChEBI ID39153  
Good Scents IDNot Available
References
General References