You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:47 UTC

Update Date

2020-02-26 21:38:09 UTC

HMDB ID

HMDB0013075

Secondary Accession Numbers

HMDB13075

Metabolite Identification

Common Name

Spermic acid 2

Description

Spermic acid 2, also known as spermate 2, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Spermic acid 2.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0013075
     RDKit          3D
Spermic acid 2
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.7569    0.2333   -0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    0.9984   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    2.1592   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.6643    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.4650    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0942   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1577   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.6688   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.6807   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.9303   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.6712    0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.1431   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.2230    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.7542   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.0743   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    2.9852   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.0409   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.3671    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.5479    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3563    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.8087    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.7855    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.0727   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.3713    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.4348   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.3126   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4005   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -2.6711   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.6176   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.3913    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.6594    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.8514   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.0169   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.9292    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    1.1140    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    3.2399    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END


  Mrv1652303102016492D          

 16 15  0  0  0  0            999 V2000
    8.3261  -12.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511  -12.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -13.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8010  -10.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260  -10.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760   -9.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1010   -9.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7509   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5759   -8.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -7.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013075

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCNCCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
DGMOQCHIPOPXEK-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38691397203624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.493399196545883

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.088852435157499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486792609397369

> <JCHEM_PKA_STRONGEST_BASIC>
10.817476581106613

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
58.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013075
     RDKit          3D
Spermic acid 2
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.7569    0.2333   -0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    0.9984   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    2.1592   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.6643    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.4650    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0942   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1577   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.6688   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.6807   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.9303   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.6712    0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.1431   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.2230    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.7542   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.0743   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    2.9852   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.0409   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.3671    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.5479    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3563    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.8087    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.7855    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.0727   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.3713    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.4348   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.3126   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4005   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -2.6711   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.6176   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.3913    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.6594    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.8514   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.0169   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.9292    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    1.1140    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    3.2399    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

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  O   UNK     0      15.542 -23.030   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.082 -23.030   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.852 -24.364   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.852 -21.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.392 -21.696   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      20.162 -20.363   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      21.702 -20.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.472 -19.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.012 -19.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.782 -17.696   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      26.322 -17.696   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      27.092 -16.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.632 -16.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.402 -15.028   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.942 -15.028   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.632 -13.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0013075
HETATM    1  O1  UNL     1       5.757   0.233  -0.992  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.931   0.998  -0.461  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.557   2.159  -1.097  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.351   0.664   0.845  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.369  -0.465   0.718  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.296  -0.094  -0.184  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.295  -1.158  -0.271  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.262  -0.669  -1.248  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.824  -1.681  -1.406  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.521  -1.930  -0.088  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.038  -0.671   0.370  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.113  -0.143  -0.418  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.562   1.223   0.114  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.666   1.754  -0.703  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.105   1.074  -1.653  1.00  0.00           O  
HETATM   16  O4  UNL     1      -5.221   2.985  -0.438  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.835   3.041  -0.687  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.109   0.367   1.600  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.826   1.548   1.310  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.872  -1.356   0.231  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.975  -0.809   1.676  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.820   0.785   0.089  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.803  -2.073  -0.616  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.854  -1.371   0.703  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.728  -0.435  -2.245  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.141   0.313  -0.898  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.568  -1.400  -2.185  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.413  -2.671  -1.730  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.408  -2.618  -0.277  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.821  -2.391   0.606  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.284  -0.659   1.368  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.961  -0.851  -0.428  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.824   0.017  -1.483  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.681   1.929   0.075  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.813   1.114   1.170  1.00  0.00           H  
HETATM   36  H20 UNL     1      -5.676   3.240   0.417  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   15   16
CONECT   16   36
END

HMDB0013075
     RDKit          3D
Spermic acid 2
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.7569    0.2333   -0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    0.9984   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    2.1592   -1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.6643    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.4650    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.0942   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1577   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.6688   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.6807   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.9303   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -0.6712    0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.1431   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    1.2230    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    1.7542   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.0743   -1.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    2.9852   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.0409   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.3671    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.5479    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.3563    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -0.8087    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.7855    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -2.0727   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.3713    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.4348   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    0.3126   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4005   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -2.6711   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.6176   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.3913    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.6594    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.8514   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.0169   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.9292    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    1.1140    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    3.2399    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Spermate 2	Generator
1,4-Butanediamine-N,n'-dipropanoate	HMDB
1,4-Butanediamine-N,n'-dipropanoic acid	HMDB
ASpA	HMDB
N,N'-bis(2-carboxyethyl)-1,4-diaminobutane	HMDB, MeSH
Tetramethylenediamine-N,n'-dipropionate	HMDB
Tetramethylenediamine-N,n'-dipropionic acid	HMDB
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoate	Generator
Spermic acid	MeSH

Chemical Formula

C₁₀H₂₀N₂O₄

Average Molecular Weight

232.2768

Monoisotopic Molecular Weight

232.142307138

IUPAC Name

3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

Traditional Name

3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

CAS Registry Number

14209-33-7

SMILES

OC(=O)CCNCCCCNCCC(O)=O

InChI Identifier

InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

InChI Key

DGMOQCHIPOPXEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013075)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	58.5 m³·mol⁻¹	ChemAxon
Polarizability	25.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.165	31661259
DarkChem	[M-H]-	150.132	31661259
DeepCCS	[M+H]+	148.869	30932474
DeepCCS	[M-H]-	145.041	30932474
DeepCCS	[M-2H]-	182.413	30932474
DeepCCS	[M+Na]+	158.076	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	148.0	32859911
AllCCS	[M+NH4]+	154.1	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	155.6	32859911
AllCCS	[M+Na-2H]-	156.6	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spermic acid 2	OC(=O)CCNCCCCNCCC(O)=O	3362.1	Standard polar	33892256
Spermic acid 2	OC(=O)CCNCCCCNCCC(O)=O	2047.3	Standard non polar	33892256
Spermic acid 2	OC(=O)CCNCCCCNCCC(O)=O	2071.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spermic acid 2,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCC(=O)O	2194.9	Semi standard non polar	33892256
Spermic acid 2,1TMS,isomer #2	C[Si](C)(C)N(CCCCNCCC(=O)O)CCC(=O)O	2285.0	Semi standard non polar	33892256
Spermic acid 2,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCC(=O)O[Si](C)(C)C	2284.0	Semi standard non polar	33892256
Spermic acid 2,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCNCCC(=O)O)[Si](C)(C)C	2318.4	Semi standard non polar	33892256
Spermic acid 2,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O)[Si](C)(C)C	2330.3	Semi standard non polar	33892256
Spermic acid 2,2TMS,isomer #4	C[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C)CCC(=O)O	2418.9	Semi standard non polar	33892256
Spermic acid 2,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2306.5	Semi standard non polar	33892256
Spermic acid 2,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2345.2	Standard non polar	33892256
Spermic acid 2,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2514.0	Standard polar	33892256
Spermic acid 2,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2416.0	Semi standard non polar	33892256
Spermic acid 2,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2368.4	Standard non polar	33892256
Spermic acid 2,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2757.4	Standard polar	33892256
Spermic acid 2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2413.4	Semi standard non polar	33892256
Spermic acid 2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2393.3	Standard non polar	33892256
Spermic acid 2,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2444.5	Standard polar	33892256
Spermic acid 2,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCC(=O)O	2444.1	Semi standard non polar	33892256
Spermic acid 2,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCC(=O)O)CCC(=O)O	2508.4	Semi standard non polar	33892256
Spermic acid 2,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCC(=O)O[Si](C)(C)C(C)(C)C	2742.9	Semi standard non polar	33892256
Spermic acid 2,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2809.6	Semi standard non polar	33892256
Spermic acid 2,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2809.5	Semi standard non polar	33892256
Spermic acid 2,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)CCC(=O)O	2851.5	Semi standard non polar	33892256
Spermic acid 2,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.0	Semi standard non polar	33892256
Spermic acid 2,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.7	Standard non polar	33892256
Spermic acid 2,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.7	Standard polar	33892256
Spermic acid 2,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.2	Semi standard non polar	33892256
Spermic acid 2,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.4	Standard non polar	33892256
Spermic acid 2,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.0	Standard polar	33892256
Spermic acid 2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3321.0	Semi standard non polar	33892256
Spermic acid 2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.2	Standard non polar	33892256
Spermic acid 2,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2841.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Spermic acid 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-c417b72145f9d4b1b40e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermic acid 2 GC-MS (2 TMS) - 70eV, Positive	splash10-0ukc-7954000000-e5ed668c7cba8813f99d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermic acid 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 10V, Positive-QTOF	splash10-0159-0390000000-3dec3abdc1a97455ef65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 20V, Positive-QTOF	splash10-00dl-9730000000-c0da857dee6b68ae36ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 40V, Positive-QTOF	splash10-00fr-9100000000-fd6bd4eb14fd34c7de1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 10V, Negative-QTOF	splash10-001i-0190000000-8bfbad7b62033cd5ee70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 20V, Negative-QTOF	splash10-06sr-1980000000-a566b7a871c437d10ddd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 40V, Negative-QTOF	splash10-000i-9400000000-fabadddd9a179ffea700	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 10V, Negative-QTOF	splash10-001i-0590000000-c81121bc7db0efdb712e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 20V, Negative-QTOF	splash10-03e9-0590000000-aa8319c33bcf6a68894d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 40V, Negative-QTOF	splash10-0006-9400000000-6c871457e8d9bc1e1b63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 10V, Positive-QTOF	splash10-00lr-0290000000-01dac44e92f1e5146b09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 20V, Positive-QTOF	splash10-0khc-9630000000-22847ab8819f47821a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 2 40V, Positive-QTOF	splash10-0ac3-9000000000-3c0a6ea21b8789fd6c35	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029284

KNApSAcK ID

Not Available

Chemspider ID

146146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167029

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Spermic acid 2 (HMDB0013075)

MOL for HMDB0013075 (Spermic acid 2)

3D MOL for HMDB0013075 (Spermic acid 2)

3D SDF for HMDB0013075 (Spermic acid 2)

3D-SDF for HMDB0013075 (Spermic acid 2)

PDB for HMDB0013075 (Spermic acid 2)

3D PDB for HMDB0013075 (Spermic acid 2)

SMILES for HMDB0013075 (Spermic acid 2)

INCHI for HMDB0013075 (Spermic acid 2)

Structure for HMDB0013075 (Spermic acid 2)

3D Structure for HMDB0013075 (Spermic acid 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra