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Showing NP-Card for Adipate semialdehyde (NP0339109)

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Record Information
Version2.0
Created at2024-09-11 19:43:41 UTC
Updated at2024-09-11 19:43:42 UTC
NP-MRD IDNP0339109
Secondary Accession NumbersNone
Natural Product Identification
Common NameAdipate semialdehyde
DescriptionAdipate semialdehyde, also known as 6-oxohexanoate or 5-formylvaleric acid, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Adipate semialdehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Adipate semialdehyde exists in all living organisms, ranging from bacteria to humans.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339109 (Adipate semialdehyde)


  Mrv1652303262014172D          

  9  8  0  0  0  0            999 V2000
   12.5283  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -13.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5907  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405  -11.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655  -11.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for NP0339109 (Adipate semialdehyde)

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3D SDF for NP0339109 (Adipate semialdehyde)

  Mrv1652303262014172D          

  9  8  0  0  0  0            999 V2000
   12.5283  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -13.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5907  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405  -11.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655  -11.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339109

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

> <INCHI_KEY>
PNPPVRALIYXJBW-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.320507164070865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-oxohexanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.3320381103333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.79436951876654

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475655404572721

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944310508720402

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.813599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339109 (Adipate semialdehyde)
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PDB for NP0339109 (Adipate semialdehyde)
HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  O   UNK     0      23.386 -25.051   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.926 -25.051   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.696 -26.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.696 -23.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.236 -23.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.006 -22.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.546 -22.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.316 -21.051   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      31.856 -21.051   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0339109 (Adipate semialdehyde)
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SMILES for NP0339109 (Adipate semialdehyde)
OC(=O)CCCCC=O
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INCHI for NP0339109 (Adipate semialdehyde)
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
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Synonyms
ValueSource
1-Hexanal-6-carboxylic acidChEBI
5-Carbohydroxy-1-pentanalChEBI
5-Formylvaleric acidChEBI
6-Hydroxy caproic acidChEBI
Adipic acid monoaldehydeChEBI
Adipic acid semialdehydeChEBI
Adipic monoaldehydeChEBI
Adipic semialdehydeChEBI
Hexan-1-one-6-carboxylateKegg
6-OxohexanoateKegg
6-Oxohexanoic acidKegg
1-Hexanal-6-carboxylateGenerator
5-FormylvalerateGenerator
6-Hydroxy caproateGenerator
Adipate monoaldehydeGenerator
Hexan-1-one-6-carboxylic acidGenerator
Adipate semialdehydeGenerator
Chemical FormulaC6H10O3
Average Mass130.1418 Da
Monoisotopic Mass130.06299 Da
IUPAC Name6-oxohexanoic acid
Traditional Name6-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCC=O
InChI Identifier
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
InChI KeyPNPPVRALIYXJBW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • 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
logP0.42ALOGPS
logP0.33ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)4.48ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity31.81 m³·mol⁻¹ChemAxon
Polarizability13.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012882  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029197  
KNApSAcK IDNot Available
Chemspider ID389748  
KEGG Compound IDC06102  
BioCyc ID6-OXO-HEXANOATE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440918  
PDB IDNot Available
ChEBI ID2490  
Good Scents IDNot Available
References
General References