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Showing NP-Card for Pentadecanoylglycine (NP0339242)

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Record Information
Version2.0
Created at2024-09-11 20:39:07 UTC
Updated at2024-09-11 20:39:07 UTC
NP-MRD IDNP0339242
Secondary Accession NumbersNone
Natural Product Identification
Common NamePentadecanoylglycine
DescriptionPentadecanoylglycine, also known as acylglycine c:15, Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Pentadecanoylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa). They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: Acyl-CoA + glycine ↔ CoA + N-acylglycine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339242 (Pentadecanoylglycine)


  Mrv1652303102016522D          

 21 20  0  0  0  0            999 V2000
    8.6857  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698  -14.9258    0.0000 C   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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
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3D MOL for NP0339242 (Pentadecanoylglycine)

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3D SDF for NP0339242 (Pentadecanoylglycine)

  Mrv1652303102016522D          

 21 20  0  0  0  0            999 V2000
    8.6857  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698  -14.9258    0.0000 C   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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)

> <INCHI_KEY>
GFPGAMQTXLSWHM-UHFFFAOYSA-N

> <FORMULA>
C17H33NO3

> <MOLECULAR_WEIGHT>
299.4488

> <EXACT_MASS>
299.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68709348364549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-pentadecanamidoacetic acid

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.706730873

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
85.28609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339242 (Pentadecanoylglycine)
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PDB for NP0339242 (Pentadecanoylglycine)
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      16.213 -27.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.547 -27.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.881 -27.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.214 -27.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.548 -27.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.882 -27.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.215 -27.861   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      25.549 -27.091   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      24.215 -29.401   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.880 -27.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.216 -27.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.216 -25.551   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.550 -27.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.883 -27.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.546 -27.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.212 -27.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.878 -27.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.545 -27.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.211 -27.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.877 -27.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.544 -27.861   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7                                                            
CONECT   10    1   15                                                       
CONECT   11   12   13   14                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    8                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0339242 (Pentadecanoylglycine)
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SMILES for NP0339242 (Pentadecanoylglycine)
CCCCCCCCCCCCCCC(=O)NCC(O)=O
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INCHI for NP0339242 (Pentadecanoylglycine)
InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
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View in JSmol
Synonyms
ValueSource
Acylglycine c:15HMDB
2-[(1-Hydroxypentadecylidene)amino]acetateGenerator
Chemical FormulaC17H33NO3
Average Mass299.4488 Da
Monoisotopic Mass299.24604 Da
IUPAC Name2-pentadecanamidoacetic acid
Traditional Namepentadecanamidoacetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
InChI KeyGFPGAMQTXLSWHM-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen 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
logP5.64ALOGPS
logP4.71ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity85.29 m³·mol⁻¹ChemAxon
Polarizability37.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013300  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029368  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481663  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available