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Showing metabocard for 6-Amino-9H-purine-9-propanoic acid (HMDB0029939)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:41 UTC
Update Date2023-02-21 17:19:22 UTC
HMDB IDHMDB0029939
Secondary Accession Numbers
  • HMDB29939
Metabolite Identification
Common Name6-Amino-9H-purine-9-propanoic acid
Description6-Amino-9H-purine-9-propanoic acid, also known as 9-(2-carboxyethyl)adenine or 3-(9-adeninyl)propionic acid, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 6-Amino-9H-purine-9-propanoic acid.
Structure
Data?1676999962
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)


  Mrv0541 02241214482D          

 15 16  0  0  0  0            999 V2000
    2.2651   -1.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  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
 13 15  2  0  0  0  0
M  END
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3D MOL for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

HMDB0029939
     RDKit          3D
6-Amino-9H-purine-9-propanoic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3502    0.2877    0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.2526    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -1.4004    1.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.9268    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -1.2854    1.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.1471    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.3766    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.5145   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.6786   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.6883   -0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.4625   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.3515   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.5051   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -1.1684   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    0.0726    0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.2801    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001   -0.3011    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.8606    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.4939   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.4430   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.0236    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.2385   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -1.3577   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.4716    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
  7  2  1  0
 10  6  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)


  Mrv0541 02241214482D          

 15 16  0  0  0  0            999 V2000
    2.2651   -1.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  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
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029939

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

> <INCHI_KEY>
QXAYJKFBMWMARF-UHFFFAOYSA-N

> <FORMULA>
C8H9N5O2

> <MOLECULAR_WEIGHT>
207.1894

> <EXACT_MASS>
207.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.55190110334547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(6-amino-9H-purin-9-yl)propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.994161111305352

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.592644683394997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8090303157247045

> <JCHEM_PKA_STRONGEST_BASIC>
5.160210257596246

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
52.28

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-aminopurin-9-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

HMDB0029939
     RDKit          3D
6-Amino-9H-purine-9-propanoic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3502    0.2877    0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.2526    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -1.4004    1.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.9268    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -1.2854    1.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.1471    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.3766    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    1.5145   -0.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.6786   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.6883   -0.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.4625   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.3515   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.5051   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -1.1684   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    0.0726    0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.2801    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001   -0.3011    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.8606    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.4939   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.4430   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -0.0236    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    0.2385   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -1.3577   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.4716    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
  7  2  1  0
 10  6  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.228  -3.020   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.868  -2.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.566  -1.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.056  -0.604   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.150  -1.660   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.302  -3.171   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.661  -3.624   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.472   0.150   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.566   1.359   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.056   0.906   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.150   1.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.661   1.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.870   2.114   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.718   3.624   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.228   1.509   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

COMPND    HMDB0029939
HETATM    1  N1  UNL     1      -4.350   0.288   0.298  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.088  -0.253   0.585  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.926  -1.400   1.290  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.724  -1.927   1.570  1.00  0.00           C  
HETATM    5  N3  UNL     1      -0.627  -1.285   1.132  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.690  -0.147   0.430  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.930   0.377   0.152  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.774   1.515  -0.558  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.438   1.679  -0.710  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.225   0.688  -0.122  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.631   0.463  -0.035  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.192  -0.352  -1.155  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.648  -0.505  -0.937  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.297  -1.168  -1.790  1.00  0.00           O  
HETATM   15  O2  UNL     1       4.229   0.073   0.170  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.456   1.280   0.024  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.200  -0.301   0.357  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.663  -2.861   2.146  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.061   2.494  -1.233  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.182   1.443  -0.044  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.928  -0.024   0.916  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.016   0.238  -2.102  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.714  -1.358  -1.238  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.743  -0.472   0.851  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   20   21
CONECT   12   13   22   23
CONECT   13   14   14   15
CONECT   15   24
END
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SMILES for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

NC1=NC=NC2=C1N=CN2CCC(O)=O
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INCHI for HMDB0029939 (6-Amino-9H-purine-9-propanoic acid)

InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Amino-9H-purine-9-propanoateGenerator
9-(2-Carboxyethyl)adenineHMDB
3-(9-Adeninyl)propionic acidHMDB
3-(6-Amino-9H-purin-9-yl)propanoateHMDB
Chemical FormulaC8H9N5O2
Average Molecular Weight207.1894
Monoisotopic Molecular Weight207.075624557
IUPAC Name3-(6-amino-9H-purin-9-yl)propanoic acid
Traditional Name3-(6-aminopurin-9-yl)propanoic acid
CAS Registry Number4244-47-7
SMILES
NC1=NC=NC2=C1N=CN2CCC(O)=O
InChI Identifier
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)
InChI KeyQXAYJKFBMWMARF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point277 - 278 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.56 g/LALOGPS
logP-1.3ALOGPS
logP-2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.81ChemAxon
pKa (Strongest Basic)5.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.28 m³·mol⁻¹ChemAxon
Polarizability19.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.83931661259
DarkChem[M-H]-143.16931661259
DeepCCS[M+H]+138.9730932474
DeepCCS[M-H]-135.96530932474
DeepCCS[M-2H]-172.74130932474
DeepCCS[M+Na]+148.27930932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.432859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Amino-9H-purine-9-propanoic acidNC1=NC=NC2=C1N=CN2CCC(O)=O2879.9Standard polar33892256
6-Amino-9H-purine-9-propanoic acidNC1=NC=NC2=C1N=CN2CCC(O)=O1843.4Standard non polar33892256
6-Amino-9H-purine-9-propanoic acidNC1=NC=NC2=C1N=CN2CCC(O)=O2156.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Amino-9H-purine-9-propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCN1C=NC2=C(N)N=CN=C212232.4Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,1TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O2296.7Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C2285.0Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #1C[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C2265.2Standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #2C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C2287.1Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TMS,isomer #2C[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C2373.5Standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C212283.1Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C212354.5Standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N)N=CN=C212507.8Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O2539.3Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C(C)(C)C2682.9Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2CCC(=O)O[Si](C)(C)C(C)(C)C2725.8Standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C(C)(C)C2719.9Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2CCC(=O)O)[Si](C)(C)C(C)(C)C2813.5Standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C212848.5Semi standard non polar33892256
6-Amino-9H-purine-9-propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C213027.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-08nj-1900000000-e9e98b5e794018f544ee2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-3590000000-936b004b77df906c564d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Amino-9H-purine-9-propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Positive-QTOFsplash10-0a4l-0970000000-c9da99b0e1369601c9682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Positive-QTOFsplash10-000l-0910000000-50ff13ed808cc967405b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Positive-QTOFsplash10-052r-4900000000-e72519ae88e0bdd2d9a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Negative-QTOFsplash10-0a4i-0390000000-09e3f530cc0d6b77a8772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Negative-QTOFsplash10-001i-0910000000-2b49fd58a6b589afbcd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Negative-QTOFsplash10-053r-2900000000-5fa94e8c187eefddb7232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Negative-QTOFsplash10-001i-0900000000-0721192934f790a050fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Negative-QTOFsplash10-001i-0900000000-e210ce5380bd6fea160e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Negative-QTOFsplash10-0a59-2900000000-54c2744f506c39ed04312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 10V, Positive-QTOFsplash10-0a4i-0290000000-a03267ffb4d3934f17a82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 20V, Positive-QTOFsplash10-000i-0920000000-642018f8dc64895ecd972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Amino-9H-purine-9-propanoic acid 40V, Positive-QTOFsplash10-066r-1900000000-6250865ea0d0e3c793f92021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001210
KNApSAcK IDC00054877
Chemspider ID223969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound255450
PDB IDNot Available
ChEBI ID681033
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .