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Showing NP-Card for Tricosanoylglycine (NP0339249)

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Record Information
Version2.0
Created at2024-09-11 20:41:11 UTC
Updated at2024-09-11 20:41:11 UTC
NP-MRD IDNP0339249
Secondary Accession NumbersNone
Natural Product Identification
Common NameTricosanoylglycine
DescriptionTricosanoylglycine, also known as acylglycine c:23, 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. Tricosanoylglycine 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 NP0339249 (Tricosanoylglycine)


  Mrv1652303102016522D          

 29 28  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -14.9256    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
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
Download

3D MOL for NP0339249 (Tricosanoylglycine)

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3D SDF for NP0339249 (Tricosanoylglycine)

  Mrv1652303102016522D          

 29 28  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -14.9256    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
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339249

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)

> <INCHI_KEY>
RDUKYODUVJPRLK-UHFFFAOYSA-N

> <FORMULA>
C25H49NO3

> <MOLECULAR_WEIGHT>
411.6615

> <EXACT_MASS>
411.371244439

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.82943003560824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tricosanamidoacetic acid

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
8.263280193000002

> <ALOGPS_LOGS>
-6.90

> <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>
122.09409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339249 (Tricosanoylglycine)
Download
PDB for NP0339249 (Tricosanoylglycine)
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      27.624 -27.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.958 -27.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.292 -27.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.625 -27.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.959 -27.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.293 -27.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.626 -27.861   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      36.960 -27.091   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      35.626 -29.401   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.291 -27.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.627 -27.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      39.627 -25.551   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.961 -27.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.294 -27.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.957 -27.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.623 -27.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.289 -27.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.956 -27.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.622 -27.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.288 -27.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.955 -27.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.621 -27.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.287 -27.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.954 -27.091   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.620 -27.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.286 -27.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.953 -27.861   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.619 -27.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.285 -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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

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3D PDB for NP0339249 (Tricosanoylglycine)
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SMILES for NP0339249 (Tricosanoylglycine)
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O
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INCHI for NP0339249 (Tricosanoylglycine)
InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
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Synonyms
ValueSource
Acylglycine c:23HMDB
2-[(1-Hydroxytricosylidene)amino]acetateGenerator
Chemical FormulaC25H49NO3
Average Mass411.6615 Da
Monoisotopic Mass411.37124 Da
IUPAC Name2-tricosanamidoacetic acid
Traditional Nametricosanamidoacetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
InChI KeyRDUKYODUVJPRLK-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
logP8.82ALOGPS
logP8.26ChemAxon
logS-6.9ALOGPS
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 Count23ChemAxon
Refractivity122.09 m³·mol⁻¹ChemAxon
Polarizability54.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013314  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029377  
KNApSAcK IDNot Available
Chemspider ID21513294  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45357456  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available