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Showing NP-Card for Allocystathionine (NP0000516)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-09 22:33:03 UTC
NP-MRD IDNP0000516
Secondary Accession NumbersNone
Natural Product Identification
Common NameAllocystathionine
DescriptionAllocystathionine belongs to the class of organic compounds known as cysteines and cysteine derivatives. Cysteine and cysteine derivatives are compounds containing cysteine or a derivative thereof resulting from the reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Allocystathionine is a stereo-isomer of cystathionine. Both cystathionine and allocystathionine are modified amino acids generated by enzymic means from homocysteine and serine. Allocystathionine is a product of enzyme cystathionine synthetase (EC 2.5.1.48) Which converts homocysteine into allocystathionine in the sulfur metabolism pathway. It is also the substrate of enzyme cystathionine beta-lyase (EC 4.4.1.8) In the same pathway (KEGG). Cystathionine and allocystathionine can be used by the enzymes cystathionine gamma-lyase (CTH), cysteine dioxygenase (CDO), and sulfinoalanine decarboxylase to produce hypotaurine and then taurine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000516 (Allocystathionine)

Allocystathionine.mol
  Mrv1652305271900022D          

 14 13  0  0  0  0            999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
Download

3D MOL for NP0000516 (Allocystathionine)

HMDB0000455
     RDKit          3D
Allocystathionine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9659   -0.7247    1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.6439    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8458    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.7175   -1.1927 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -0.9394   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.2175   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    0.1663    0.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3808   -1.0066    0.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.3766    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.2468    2.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    2.6315    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.6944   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    1.5782   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.9241   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    0.2262    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.2177    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -1.3958   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -1.8694    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.0848    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.9594   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.8765   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.2744    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.1891   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.2630   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6269    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.4904    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    2.9136    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    1.6972   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
Download

3D SDF for NP0000516 (Allocystathionine)

Allocystathionine.mol
  Mrv1652305271900022D          

 14 13  0  0  0  0            999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000516

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1

> <INCHI_KEY>
ILRYLPWNYFXEMH-ROLXFIACSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.238630557468987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-4.01

> <JCHEM_LOGP>
-5.818502121951177

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.514696511113594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793798721038319

> <JCHEM_PKA_STRONGEST_BASIC>
9.659588767699923

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
51.568900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000516 (Allocystathionine)

HMDB0000455
     RDKit          3D
Allocystathionine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9659   -0.7247    1.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.6439    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8458    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.7175   -1.1927 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -0.9394   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.2175   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    0.1663    0.0882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3808   -1.0066    0.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.3766    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.2468    2.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    2.6315    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.6944   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    1.5782   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.9241   -1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    0.2262    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.2177    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -1.3958   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -1.8694    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.0848    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.9594   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.8765   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.2744    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.1891   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.2630   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6269    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.4904    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    2.9136    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    1.6972   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
M  END
Download

PDB for NP0000516 (Allocystathionine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Allocystathionine.mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.001   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.334   0.000   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      -4.001   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   2.310   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -0.770   0.000  0.00  0.00           N+0
CONECT    1    3    7    8                                                  
CONECT    2    3                                                            
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11   14                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for NP0000516 (Allocystathionine)

COMPND    HMDB0000455
HETATM    1  N1  UNL     1      -3.966  -0.725   1.275  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.145  -0.644   0.085  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.668  -0.846   0.393  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.788  -0.718  -1.193  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.998  -0.939  -0.973  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.505   0.217  -0.175  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.992   0.166   0.088  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.381  -1.007   0.817  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.357   1.377   0.892  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.915   1.247   2.019  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.088   2.632   0.408  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.276   0.694  -0.570  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.014   1.578  -0.099  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.555   0.924  -1.716  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.100   0.226   1.685  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.867  -1.218   1.106  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.516  -1.396  -0.641  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.558  -1.869   0.819  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.352  -0.085   1.109  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.443  -0.959  -1.990  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.232  -1.877  -0.427  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.980   0.274   0.790  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.305   1.189  -0.708  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.574   0.263  -0.854  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.606  -1.627   1.080  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.181  -1.490   0.376  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.129   2.914   0.157  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.879   1.697  -1.803  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
END
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SMILES for NP0000516 (Allocystathionine)

N[C@@H](CCSCC(N)C(O)=O)C(O)=O
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INCHI for NP0000516 (Allocystathionine)

InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1
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Synonyms
ValueSource
a-Amino-g-(2-amino-2-carboxyethylmercapto)-butyric acidHMDB
alpha-Amino-gamma-(2-amino-2-carboxyethylmercapto)-butyric acidHMDB
DL-AllocystathionineHMDB
DL-S-(2-Amino-2-carboxyethyl)-homocysteineHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoateHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoateHMDB
(2S)-2-Amino-4-[(2-amino-2-carboxyethyl)sulphanyl]butanoic acidHMDB
Chemical FormulaC7H14N2O4S
Average Mass222.2620 Da
Monoisotopic Mass222.06743 Da
IUPAC Name(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
Traditional Name(2S)-2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
CAS Registry Number535-34-2
SMILES
N[C@@H](CCSCC(N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1
InChI KeyILRYLPWNYFXEMH-ROLXFIACSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Thioether
  • Dialkylthioether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point281 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
logP-4ALOGPS
logP-5.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.57 m³·mol⁻¹ChemAxon
Polarizability22.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000455
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022055
KNApSAcK IDNot Available
Chemspider ID8280480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10104953
PDB IDNot Available
ChEBI ID165853
Good Scents IDNot Available
References
General References
  1. Makar TK, Nedergaard M, Preuss A, Hertz L, Cooper AJ: Glutamine transaminase K and omega-amidase activities in primary cultures of astrocytes and neurons and in embryonic chick forebrain: marked induction of brain glutamine transaminase K at time of hatching. J Neurochem. 1994 May;62(5):1983-8. [PubMed:8158144 ]
  2. Grieco AJ: Homocystinuria: pathogenetic mechanisms. Am J Med Sci. 1977 Mar-Apr;273(2):120-32. [PubMed:324277 ]
  3. Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]
  4. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]
  5. Cialdella-Kam L, Nieman DC, Sha W, Meaney MP, Knab AM, Shanely RA: Dose-response to 3 months of quercetin-containing supplements on metabolite and quercetin conjugate profile in adults. Br J Nutr. 2013 Jun;109(11):1923-33. doi: 10.1017/S0007114512003972. Epub 2012 Nov 14. [PubMed:23151341 ]