Showing NP-Card for 8-Amino-7-oxopelargonic acid (NP0050502)

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Record Information
Version2.0
Created at2022-04-27 21:46:17 UTC
Updated at2022-04-27 21:46:17 UTC
NP-MRD IDNP0050502
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Amino-7-oxopelargonic acid
Description7-Keto-8-Aminopelargonic Acid, also known as 7-keto-8-aminopelargonate, 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. 8-Amino-7-oxopelargonic acid is found in Bacillus subtilis and Escherichia coli. 7-Keto-8-Aminopelargonic Acid is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050502 (8-Amino-7-oxopelargonic acid)

  Mrv1652307092023302D          

 13 12  0  0  0  0            999 V2000
10003.362010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.077010002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.647410002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810002.0684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.077010003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.933210002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.506510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.217610002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.502010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.073010002.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for NP0050502 (8-Amino-7-oxopelargonic acid)

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3D SDF for NP0050502 (8-Amino-7-oxopelargonic acid)
  Mrv1652307092023302D          

 13 12  0  0  0  0            999 V2000
10003.362010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.077010002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.647410002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810002.0684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.077010003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.933210002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.506510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.791810001.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.217610002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.502010002.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510002.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.073010002.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.788510003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0050502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)C(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
GUAHPAJOXVYFON-ZETCQYMHSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.2362

> <EXACT_MASS>
187.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.502646538323116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-amino-7-oxononanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.348430914964416

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.49687458848288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.448242538766183

> <JCHEM_PKA_STRONGEST_BASIC>
8.081666960488755

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
48.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-8-amino-7-oxononanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050502 (8-Amino-7-oxopelargonic acid)
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PDB for NP0050502 (8-Amino-7-oxopelargonic acid)
HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0    8672.9428670.528   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8674.2778671.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.6088671.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8675.6118670.528   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8674.2778672.838   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8670.2758670.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.9468671.297   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8675.6118668.988   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8668.9408671.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.6048670.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.2728671.297   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8664.9368670.528   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.2728672.838   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3    9                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0050502 (8-Amino-7-oxopelargonic acid)
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SMILES for NP0050502 (8-Amino-7-oxopelargonic acid)
C[C@H](N)C(=O)CCCCCC(O)=O
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INCHI for NP0050502 (8-Amino-7-oxopelargonic acid)
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
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Synonyms
ValueSource
7-Keto-8-aminopelargonateGenerator
KAPA CPDMeSH
7-Keto-8-aminopelargonic acidMeSH
8-Amino-7-oxononanoic acidMeSH
(8S)-8-Amino-7-oxononanoateGenerator
(8S)-8-Amino-7-oxononanoic acidHMDB
7-KAPHMDB
7-Oxo-8-aminopelargonic acidHMDB
8-Amino-7-ketopelargonic acidHMDB
8-Amino-7-oxononanoateHMDB
KAPAHMDB
Chemical FormulaC9H17NO3
Average Mass187.2362 Da
Monoisotopic Mass187.12084 Da
IUPAC Name(8S)-8-amino-7-oxononanoic acid
Traditional Name(8S)-8-amino-7-oxononanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)C(=O)CCCCCC(O)=O
InChI Identifier
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
InChI KeyGUAHPAJOXVYFON-ZETCQYMHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacillus subtilisBacteria
Escherichia coliBacteria
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
    • 

  • Amino fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Alpha-aminoketone
    • 

  • Amino acid
    • 

  • Amino acid or derivatives
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-2ALOGPS
logP-1.3ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)8.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.74 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240687  
DrugBank IDDB02274  
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID395028  
KEGG Compound IDC01092  
BioCyc ID8-AMINO-7-OXONONANOATE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound448124  
PDB IDNot Available
ChEBI ID149468  
Good Scents IDNot Available
References
General ReferencesNot Available