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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:52:04 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0060066

Secondary Accession Numbers

HMDB60066

Metabolite Identification

Common Name

Spermic acid 1

Description

Spermic acid 1, also known as spermate 1 or 2-CESP, 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. Spermic acid 1 is a very strong basic compound (based on its pKa).

Structure

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

HMDB0060066
     RDKit          3D
Spermic acid 1
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0666    0.9246   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.1946   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.0363   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2015   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.3713    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -0.9699    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.0844    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.4867    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.3409    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.5893   -0.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.4660   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.0495   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    1.0643   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    2.2337   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    0.7832   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    1.8237   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    0.3397   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.6442   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -0.2167    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8404   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.5119   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.7958   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.6044   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1635    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.6717    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.5846    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.7966    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.6747    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.1988    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    0.2457    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.7832    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.1717    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -1.2933   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.2619    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.9988   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -0.7435    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.6612   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.2665   -1.0381 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END

  Mrv0541 05091313522D          

 15 14  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060066

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCNCCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

> <INCHI_KEY>
JQNGEJIUZQDHIS-UHFFFAOYSA-N

> <FORMULA>
C10H23N3O2

> <MOLECULAR_WEIGHT>
217.3085

> <EXACT_MASS>
217.179026995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0403583961452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.7532254005047574

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7779222798231027

> <JCHEM_PKA_STRONGEST_BASIC>
10.980826636877845

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
60.527

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060066
     RDKit          3D
Spermic acid 1
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0666    0.9246   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.1946   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.0363   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2015   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.3713    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -0.9699    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.0844    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.4867    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.3409    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.5893   -0.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.4660   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.0495   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    1.0643   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    2.2337   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    0.7832   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    1.8237   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    0.3397   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.6442   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -0.2167    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8404   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.5119   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.7958   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.6044   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1635    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.6717    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.5846    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.7966    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.6747    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.1988    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    0.2457    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.7832    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.1717    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -1.2933   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.2619    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.9988   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -0.7435    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.6612   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.2665   -1.0381 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.647   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.981   2.104   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.646   2.104   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    5    8                                                       
CONECT    4    9   10                                                       
CONECT    5    3   11                                                       
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   12                                                       
CONECT    9    4   13                                                       
CONECT   10    4   14   15                                                  
CONECT   11    5                                                            
CONECT   12    6    8                                                       
CONECT   13    7    9                                                       
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0060066
HETATM    1  N1  UNL     1       6.067   0.925  -0.932  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.855   0.195  -0.717  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.619   1.036  -0.894  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.353   0.202  -0.640  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.376  -0.371   0.672  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.106  -0.970   1.077  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.087   0.084   1.347  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.229  -0.487   1.756  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.808  -1.341   0.653  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.960  -0.589  -0.571  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.912   0.466  -0.533  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.309  -0.049  -0.443  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.289   1.064  -0.397  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.870   2.234  -0.460  1.00  0.00           O  
HETATM   15  O2  UNL     1      -6.630   0.783  -0.284  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.122   1.824  -0.414  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.915   0.340  -0.867  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.828  -0.644  -1.430  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.887  -0.217   0.322  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.574   1.840  -0.140  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.570   1.512  -1.882  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.450   0.796  -0.823  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.385  -0.604  -1.440  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.090  -1.163   0.668  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.277  -1.672   1.900  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.785  -1.585   0.189  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.412   0.797   2.139  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.109   0.675   0.414  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.025  -1.199   2.596  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.936   0.246   2.175  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.752  -1.783   1.014  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.115  -2.172   0.466  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.316  -1.293  -1.280  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.668   1.262   0.208  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.831   0.999  -1.526  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.403  -0.744   0.434  1.00  0.00           H  
HETATM   37  H22 UNL     1      -4.505  -0.661  -1.347  1.00  0.00           H  
HETATM   38  H23 UNL     1      -7.091   0.266  -1.038  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   14   15
CONECT   15   38
END

HMDB0060066
     RDKit          3D
Spermic acid 1
 38 37  0  0  0  0  0  0  0  0999 V2000
    6.0666    0.9246   -0.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.1946   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.0363   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2015   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.3713    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -0.9699    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.0844    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.4867    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.3409    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.5893   -0.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    0.4660   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.0495   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    1.0643   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    2.2337   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300    0.7832   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    1.8237   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    0.3397   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.6442   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -0.2167    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8404   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    1.5119   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.7958   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.6044   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1635    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.6717    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.5846    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.7966    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.6747    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.1988    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    0.2457    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.7832    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.1717    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -1.2933   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.2619    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    0.9988   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -0.7435    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.6612   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    0.2665   -1.0381 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Spermate 1	Generator
N(8)-2-Carboxyethylspermidine	HMDB
2-CESP	HMDB
N(8)-(2-Carboxyethyl)spermidine	HMDB
N-(3-Aminopropyl)-N(4)-(2-carboxyethyl)-1,4-diaminobutane	HMDB
Spermic acid 1	MeSH

Chemical Formula

C₁₀H₂₃N₃O₂

Average Molecular Weight

217.3085

Monoisotopic Molecular Weight

217.179026995

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCCNCCCCNCCC(O)=O

InChI Identifier

InChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

InChI Key

JQNGEJIUZQDHIS-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
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060066)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	1.42 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	10.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.53 m³·mol⁻¹	ChemAxon
Polarizability	26.04 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]+	151.86	31661259
DarkChem	[M-H]-	148.087	31661259
DeepCCS	[M+H]+	146.474	30932474
DeepCCS	[M-H]-	142.451	30932474
DeepCCS	[M-2H]-	179.771	30932474
DeepCCS	[M+Na]+	155.372	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spermic acid 1	NCCCNCCCCNCCC(O)=O	3074.3	Standard polar	33892256
Spermic acid 1	NCCCNCCCCNCCC(O)=O	2178.9	Standard non polar	33892256
Spermic acid 1	NCCCNCCCCNCCC(O)=O	1976.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spermic acid 1,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCCN	2136.7	Semi standard non polar	33892256
Spermic acid 1,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCNCCC(=O)O	2229.8	Semi standard non polar	33892256
Spermic acid 1,1TMS,isomer #3	C[Si](C)(C)N(CCCN)CCCCNCCC(=O)O	2179.6	Semi standard non polar	33892256
Spermic acid 1,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCCN)CCC(=O)O	2245.3	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C	2298.1	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C	2430.1	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #1	C[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C	2715.0	Standard polar	33892256
Spermic acid 1,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C	2200.7	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C	2285.6	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C	3231.8	Standard polar	33892256
Spermic acid 1,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C	2169.1	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C	2277.5	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C	3209.5	Standard polar	33892256
Spermic acid 1,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C	2427.4	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C	2406.9	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C	2925.9	Standard polar	33892256
Spermic acid 1,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C	2345.0	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C	2337.9	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C	2919.2	Standard polar	33892256
Spermic acid 1,2TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C	2358.5	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C	2350.6	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C	2923.6	Standard polar	33892256
Spermic acid 1,2TMS,isomer #7	C[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C	2298.2	Semi standard non polar	33892256
Spermic acid 1,2TMS,isomer #7	C[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C	2246.7	Standard non polar	33892256
Spermic acid 1,2TMS,isomer #7	C[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C	3273.3	Standard polar	33892256
Spermic acid 1,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2457.8	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2502.6	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2517.1	Standard polar	33892256
Spermic acid 1,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2321.1	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2450.4	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2537.6	Standard polar	33892256
Spermic acid 1,3TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2324.6	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2463.8	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2545.5	Standard polar	33892256
Spermic acid 1,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2228.2	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2359.2	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	3035.1	Standard polar	33892256
Spermic acid 1,3TMS,isomer #5	C[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2551.6	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #5	C[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2477.6	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #5	C[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C)[Si](C)(C)C	2725.2	Standard polar	33892256
Spermic acid 1,3TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCC(=O)O	2539.7	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCC(=O)O	2473.8	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCC(=O)O	2721.0	Standard polar	33892256
Spermic acid 1,3TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2424.4	Semi standard non polar	33892256
Spermic acid 1,3TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2449.7	Standard non polar	33892256
Spermic acid 1,3TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2750.6	Standard polar	33892256
Spermic acid 1,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.5	Semi standard non polar	33892256
Spermic acid 1,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2530.9	Standard non polar	33892256
Spermic acid 1,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2435.5	Standard polar	33892256
Spermic acid 1,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2515.2	Semi standard non polar	33892256
Spermic acid 1,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2533.7	Standard non polar	33892256
Spermic acid 1,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2433.0	Standard polar	33892256
Spermic acid 1,4TMS,isomer #3	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2380.4	Semi standard non polar	33892256
Spermic acid 1,4TMS,isomer #3	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2495.3	Standard non polar	33892256
Spermic acid 1,4TMS,isomer #3	C[Si](C)(C)NCCCN(CCCCN(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2469.5	Standard polar	33892256
Spermic acid 1,4TMS,isomer #4	C[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2651.6	Semi standard non polar	33892256
Spermic acid 1,4TMS,isomer #4	C[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2573.6	Standard non polar	33892256
Spermic acid 1,4TMS,isomer #4	C[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2645.8	Standard polar	33892256
Spermic acid 1,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2622.4	Semi standard non polar	33892256
Spermic acid 1,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2566.0	Standard non polar	33892256
Spermic acid 1,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2397.5	Standard polar	33892256
Spermic acid 1,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCCN	2371.4	Semi standard non polar	33892256
Spermic acid 1,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCC(=O)O	2457.5	Semi standard non polar	33892256
Spermic acid 1,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCC(=O)O	2407.9	Semi standard non polar	33892256
Spermic acid 1,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCC(=O)O	2455.3	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C(C)(C)C	2763.2	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C(C)(C)C	2779.7	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCC(=O)O[Si](C)(C)C(C)(C)C	2749.2	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	2705.8	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	2650.6	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3136.8	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2678.2	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2641.5	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	3117.3	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2871.9	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2772.2	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2922.2	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2835.5	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2713.1	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O)[Si](C)(C)C(C)(C)C	2925.7	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2842.2	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2722.6	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2926.7	Standard polar	33892256
Spermic acid 1,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2745.3	Semi standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	2624.8	Standard non polar	33892256
Spermic acid 1,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C	3197.6	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.8	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.2	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2737.2	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.4	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.0	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2777.2	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.0	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2961.3	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2781.5	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.6	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2862.4	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.9	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.3	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.9	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCNCCC(=O)O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.9	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(=O)O	3167.4	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(=O)O	2982.9	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC(=O)O	2892.8	Standard polar	33892256
Spermic acid 1,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.7	Semi standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.3	Standard non polar	33892256
Spermic acid 1,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.9	Standard polar	33892256
Spermic acid 1,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.6	Semi standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.5	Standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.0	Standard polar	33892256
Spermic acid 1,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3420.8	Semi standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.9	Standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.1	Standard polar	33892256
Spermic acid 1,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(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	3343.0	Semi standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(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	3117.8	Standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(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	2844.1	Standard polar	33892256
Spermic acid 1,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.9	Semi standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.2	Standard non polar	33892256
Spermic acid 1,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCN(CCC(=O)O)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2923.1	Standard polar	33892256
Spermic acid 1,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.8	Semi standard non polar	33892256
Spermic acid 1,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.3	Standard non polar	33892256
Spermic acid 1,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2855.2	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 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-9700000000-e7a5c7b23f27f3b61214	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermic acid 1 GC-MS (1 TMS) - 70eV, Positive	splash10-0ac9-9410000000-6fe3d0f04763c7203a8c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spermic acid 1 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 1 10V, Positive-QTOF	splash10-0udi-1490000000-5c185993c4794cf01587	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 20V, Positive-QTOF	splash10-0pkc-9720000000-ca81f8b834533d293481	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 40V, Positive-QTOF	splash10-0adl-9100000000-53db4e173477978be07a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 10V, Negative-QTOF	splash10-014i-0490000000-446d551e164cac546948	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 20V, Negative-QTOF	splash10-01bd-2930000000-e570e0a1477479338f46	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 40V, Negative-QTOF	splash10-00du-9300000000-c0eaaad18d95204b42f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 10V, Positive-QTOF	splash10-014l-1490000000-1fca2fd6d70d69310888	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 20V, Positive-QTOF	splash10-11ys-9630000000-80ac977823e0d23c4c43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 40V, Positive-QTOF	splash10-05ai-9100000000-afb8dd2d78fe57d79051	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 10V, Negative-QTOF	splash10-00kb-0940000000-11076ab8fd9015ad245b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 20V, Negative-QTOF	splash10-014i-0590000000-c075f243ce1f0ebac00c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spermic acid 1 40V, Negative-QTOF	splash10-000f-9400000000-0489f53275260fa0e723	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125245

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for Spermic acid 1 (HMDB0060066)

MOL for HMDB0060066 (Spermic acid 1)

3D MOL for HMDB0060066 (Spermic acid 1)

3D SDF for HMDB0060066 (Spermic acid 1)

3D-SDF for HMDB0060066 (Spermic acid 1)

PDB for HMDB0060066 (Spermic acid 1)

3D PDB for HMDB0060066 (Spermic acid 1)

SMILES for HMDB0060066 (Spermic acid 1)

INCHI for HMDB0060066 (Spermic acid 1)

Structure for HMDB0060066 (Spermic acid 1)

3D Structure for HMDB0060066 (Spermic acid 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra