Np mrd loader

Showing NP-Card for Pristanoylglycine (NP0339244)

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Record Information
Version2.0
Created at2024-09-11 20:39:46 UTC
Updated at2024-09-11 20:39:46 UTC
NP-MRD IDNP0339244
Secondary Accession NumbersNone
Natural Product Identification
Common NamePristanoylglycine
Description Based on a literature review very few articles have been published on Pristanoylglycine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339244 (Pristanoylglycine)


  Mrv2104 05262323112D          

 25 24  0  0  0  0            999 V2000
   10.2476   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -6.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -6.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078   -6.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977   -6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5375   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2379   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -7.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -7.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6666   -6.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3871   -6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0953   -6.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993   -7.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  1  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
Download

3D MOL for NP0339244 (Pristanoylglycine)

Download
3D SDF for NP0339244 (Pristanoylglycine)

  Mrv2104 05262323112D          

 25 24  0  0  0  0            999 V2000
   10.2476   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -6.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -6.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078   -6.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977   -6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5375   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2379   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -7.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -7.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6666   -6.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3871   -6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0953   -6.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993   -7.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  1  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
ILSMDNVBZYGMDG-UHFFFAOYNA-N

> <FORMULA>
C21H41NO3

> <MOLECULAR_WEIGHT>
355.563

> <EXACT_MASS>
355.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13715610049466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,6,10,14-tetramethylpentadecanamido)acetic acid

> <JCHEM_LOGP>
6.110774440333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.041668734181485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9610809704172336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.420238876878633

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
103.50639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2,6,10,14-tetramethylpentadecanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339244 (Pristanoylglycine)
Download
PDB for NP0339244 (Pristanoylglycine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      19.129 -12.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.790 -12.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.449 -12.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.446 -11.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.775 -11.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.473 -11.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.142 -11.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.115 -11.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.803 -11.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.459 -12.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.798 -12.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.120 -12.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.100 -12.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.120 -14.229   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.100 -14.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.776 -11.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.444 -11.783   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.459 -14.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.798 -14.154   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      29.789 -12.534   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      28.421 -10.244   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      31.111 -11.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.456 -12.494   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.778 -11.705   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.479 -14.034   0.000  0.00  0.00           O+0
CONECT    1    6    9                                                       
CONECT    2    8    4                                                       
CONECT    3    7    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3   13                                                       
CONECT    6    1   11                                                       
CONECT    7    3   11                                                       
CONECT    8    2   10                                                       
CONECT    9    1   10                                                       
CONECT   10    8    9   18                                                  
CONECT   11    6    7   19                                                  
CONECT   12    4   14   16                                                  
CONECT   13    5   15   17                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   13   20   21                                                  
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   17   22                                                       
CONECT   21   17                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

Download
3D PDB for NP0339244 (Pristanoylglycine)
Download
SMILES for NP0339244 (Pristanoylglycine)
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O
Download
INCHI for NP0339244 (Pristanoylglycine)
InChI=1/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H41NO3
Average Mass355.5630 Da
Monoisotopic Mass355.30864 Da
IUPAC Name2-(2,6,10,14-tetramethylpentadecanamido)acetic acid
Traditional Name(2,6,10,14-tetramethylpentadecanamido)acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O
InChI Identifier
InChI=1/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)
InChI KeyILSMDNVBZYGMDG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP6.11ChemAxon
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity103.51 m³·mol⁻¹ChemAxon
Polarizability44.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available