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Showing NP-Card for 3-Carboxypropyl-trimethyl-ammonium (NP0002921)

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Record Information
Version2.0
Created at2020-11-23 19:43:40 UTC
Updated at2021-08-12 19:52:31 UTC
NP-MRD IDNP0002921
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Carboxypropyl-trimethyl-ammonium
Provided ByBMRBBMRB logo
Description4-Trimethylammoniobutanoic acid, also known as gamma-butyrobetaine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 3-Carboxypropyl-trimethyl-ammonium was first documented in 2019 (PMID: 31861366). Based on a literature review very few articles have been published on 4-Trimethylammoniobutanoic acid (PMID: 30661584).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)


     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.7784    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.0557    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9075   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    1.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    3.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -1.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -1.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  1
  1 12  1  0
  1 13  1  0
  3 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  6
  4 18  1  0
  4 19  1  0
  5 20  1  1
  5 21  1  0
  6 22  1  6
  6 23  1  0
  7 24  1  6
  7 25  1  0
 10 26  1  0
M  CHG  1   2   1
M  END
Download

3D MOL for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

NP0002921
     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.3478   -1.0259   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.0287   -0.3044 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9140    0.6320    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.9914   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.6175   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.2154    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.7550    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.0635    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.7203    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2848    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -1.6824   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.6094   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -1.6458    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.2002    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    1.2802    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.1847    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.6387   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.3390   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.9231   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.4770   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.0983    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.6379   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.9916    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6185   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.1926    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.5589   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  CHG  1   2   1
M  END
Download

3D SDF for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)


     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.7784    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.0557    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.9075   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    1.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    1.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    3.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -1.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -1.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    1.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  1
  1 12  1  0
  1 13  1  0
  3 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  6
  4 18  1  0
  4 19  1  0
  5 20  1  1
  5 21  1  0
  6 22  1  6
  6 23  1  0
  7 24  1  6
  7 25  1  0
 10 26  1  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
NP0002921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1

> <INCHI_KEY>
JHPNVNIEXXLNTR-UHFFFAOYSA-O

> <FORMULA>
C7H16NO2

> <MOLECULAR_WEIGHT>
146.2074

> <EXACT_MASS>
146.118103761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.633417442010145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-carboxypropyl)trimethylazanium

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.968509901138413

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.457564906027561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.4407

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-trimethylaminobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

NP0002921
     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.3478   -1.0259   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.0287   -0.3044 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9140    0.6320    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.9914   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.6175   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.2154    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.7550    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.0635    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.7203    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2848    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -1.6824   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.6094   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363   -1.6458    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.2002    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    1.2802    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.1847    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.6387   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.3390   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    1.9231   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.4770   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -1.0983    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.6379   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.9916    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6185   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.1926    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.5589   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  CHG  1   2   1
M  END
Download

PDB for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.790 -34.684   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.456 -36.994   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      34.122 -35.454   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      35.455 -34.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.789 -35.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.788 -36.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.352 -34.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.892 -36.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.123 -34.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.456 -35.454   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    6    7    8                                             
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    5   10                                                       
CONECT   10    1    2    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

COMPND    NP0002921
HETATM    1  C1  UNL     1      -2.348  -1.026  -0.641  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.373   0.029  -0.304  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.914   0.632   0.922  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.408   0.991  -1.331  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.167  -0.618  -0.009  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.078   0.215   0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.220  -0.755   0.363  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.513  -0.063   0.420  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.534  -0.720   0.691  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.614   1.285   0.182  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.873  -1.682  -1.401  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.308  -0.609  -0.940  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.436  -1.646   0.287  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.222  -0.200   1.613  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.144   1.280   1.391  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.815   1.185   0.615  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.987   0.639  -2.231  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.443   1.339  -1.715  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.966   1.923  -1.017  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.035  -1.477  -0.707  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.247  -1.098   0.998  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.362   0.638  -0.960  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.977   0.992   0.771  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.215  -1.618  -0.327  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.043  -1.193   1.383  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.060   1.559  -0.708  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    5
CONECT    3   14   15   16
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

C[N+](C)(C)CCCC(O)=O
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INCHI for NP0002921 (3-Carboxypropyl-trimethyl-ammonium)

InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
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View in JSmol
Synonyms
ValueSource
4-TrimethylammoniobutanoateChEBI
ButyrobetaineChEBI
gamma-ButyrobetaineChEBI
Butyro-betaineKegg
g-ButyrobetaineGenerator
Γ-butyrobetaineGenerator
4-(N-trimethylamino)ButyrateHMDB
4-ButyrobetaineHMDB
ActinineHMDB
DeoxycarnitineHMDB, MeSH
4-TrimethylaminobutyrateMeSH, HMDB
Deoxy-carnitineMeSH, HMDB
4-N-Trimethylammonium butyrateMeSH, HMDB
Chemical FormulaC7H16NO2
Average Mass146.2074 Da
Monoisotopic Mass146.11810 Da
IUPAC Name(3-carboxypropyl)trimethylazanium
Traditional Name4-trimethylaminobutyrate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CCCC(O)=O
InChI Identifier
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
InChI KeyJHPNVNIEXXLNTR-UHFFFAOYSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Organic salt
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic cation
  • 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
logP-3ALOGPS
logP-4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.44 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022456
KNApSAcK IDNot Available
Chemspider ID131
KEGG Compound IDC01181
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID1941
Good Scents IDNot Available
References
General References
  1. Drouin N, Kloots T, Schappler J, Rudaz S, Kohler I, Harms A, Lindenburg PW, Hankemeier T: Electromembrane Extraction of Highly Polar Compounds: Analysis of Cardiovascular Biomarkers in Plasma. Metabolites. 2019 Dec 18;10(1). pii: metabo10010004. doi: 10.3390/metabo10010004. [PubMed:31861366 ]
  2. Yu M, Olkowicz M, Pawliszyn J: Structure/reaction directed analysis for LC-MS based untargeted analysis. Anal Chim Acta. 2019 Mar 7;1050:16-24. doi: 10.1016/j.aca.2018.10.062. Epub 2018 Oct 29. [PubMed:30661584 ]