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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:48:44 UTC

Update Date

2021-09-26 23:16:11 UTC

HMDB ID

HMDB0258944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tezampanel

Description

Tezampanel belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on Tezampanel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tezampanel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tezampanel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258944
     RDKit          3D
Tezampanel
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.5462    0.3709    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.9694    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    2.3035    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    0.2950    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.1385    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.2445    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0708   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.2245   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -0.0120    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.8423    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.1202   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -0.2604   -1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    0.5569   -2.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    1.1897   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7826   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -1.0213   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.7031   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -0.6997   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.3375   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.0740    0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.0287    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.3535    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.9420    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.5435   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.3491    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.8443    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    1.6122   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.8729   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.9605    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.5291    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.9292    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.8688    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.9169   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -1.7559   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.7940   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.1593    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -2.5327   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.1517   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -0.9942   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.4379   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.6485    1.5823 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  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  4  1  0
 18  6  1  0
 15 11  2  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END


  Mrv1652309112122492D          

 20 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
  3  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258944

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC2CC(CCC3=NNN=N3)CCC2CN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)

> <INCHI_KEY>
ZXFRFPSZAKNPQQ-UHFFFAOYSA-N

> <FORMULA>
C13H21N5O2

> <MOLECULAR_WEIGHT>
279.344

> <EXACT_MASS>
279.169524936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16713599406207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.162883299804526

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.18062836037984

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.614773451593424

> <JCHEM_PKA_STRONGEST_BASIC>
10.700538193180792

> <JCHEM_POLAR_SURFACE_AREA>
103.79

> <JCHEM_REFRACTIVITY>
74.49109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258944
     RDKit          3D
Tezampanel
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.5462    0.3709    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.9694    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    2.3035    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    0.2950    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.1385    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.2445    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0708   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.2245   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -0.0120    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.8423    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.1202   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -0.2604   -1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    0.5569   -2.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    1.1897   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7826   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -1.0213   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.7031   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -0.6997   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.3375   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.0740    0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.0287    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.3535    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.9420    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.5435   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.3491    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.8443    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    1.6122   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.8729   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.9605    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.5291    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.9292    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.8688    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.9169   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -1.7559   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.7940   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.1593    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -2.5327   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.1517   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -0.9942   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.4379   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.6485    1.5823 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  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  4  1  0
 18  6  1  0
 15 11  2  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.828  -4.612   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.335  -4.932   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -5.105  -3.598   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -4.074  -2.454   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0258944
HETATM    1  O1  UNL     1      -5.546   0.371   0.487  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.587   0.969   1.007  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.709   2.304   1.338  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.302   0.295   1.287  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.205   1.139   0.698  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.038   0.244   0.413  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.084   1.071  -0.154  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.276   0.225  -0.551  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.030  -0.012   0.732  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.275  -0.842   0.543  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.136  -0.120  -0.413  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.119  -0.260  -1.737  1.00  0.00           N  
HETATM   13  N2  UNL     1       5.035   0.557  -2.230  1.00  0.00           N  
HETATM   14  N3  UNL     1       5.607   1.190  -1.233  1.00  0.00           N  
HETATM   15  N4  UNL     1       5.062   0.783  -0.102  1.00  0.00           N  
HETATM   16  C10 UNL     1       0.932  -1.021  -1.249  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.329  -1.703  -0.814  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.453  -0.700  -0.697  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.777  -1.338  -0.412  1.00  0.00           C  
HETATM   20  N5  UNL     1      -3.275  -1.074   0.911  1.00  0.00           N  
HETATM   21  H1  UNL     1      -4.161   3.029   0.890  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.166   0.353   2.408  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.918   1.942   1.405  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.562   1.543  -0.269  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.727  -0.349   1.299  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.346   1.844   0.594  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.324   1.612  -1.030  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.916   0.873  -1.187  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.288   0.960   1.239  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.383  -0.529   1.491  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.795  -0.929   1.542  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.053  -1.869   0.206  1.00  0.00           H  
HETATM   33  H13 UNL     1       6.379   1.917  -1.250  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.744  -1.756  -1.246  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.776  -0.794  -2.350  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.187  -2.159   0.186  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.555  -2.533  -1.514  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.481  -0.152  -1.670  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.514  -0.994  -1.169  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.695  -2.438  -0.529  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.726  -1.649   1.582  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   20   22
CONECT    5    6   23   24
CONECT    6    7   18   25
CONECT    7    8   26   27
CONECT    8    9   16   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   15   15
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   33
CONECT   16   17   34   35
CONECT   17   18   36   37
CONECT   18   19   38
CONECT   19   20   39   40
CONECT   20   41
END

HMDB0258944
     RDKit          3D
Tezampanel
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.5462    0.3709    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.9694    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    2.3035    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    0.2950    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.1385    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.2445    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0708   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.2245   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -0.0120    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.8423    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -0.1202   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -0.2604   -1.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    0.5569   -2.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    1.1897   -1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7826   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -1.0213   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.7031   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -0.6997   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.3375   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.0740    0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    3.0287    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.3535    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.9420    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    1.5435   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.3491    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.8443    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    1.6122   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.8729   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.9605    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.5291    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -0.9292    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.8688    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.9169   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -1.7559   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.7940   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.1593    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -2.5327   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.1517   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -0.9942   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.4379   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.6485    1.5823 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  2  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  4  1  0
 18  6  1  0
 15 11  2  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[2-(2H-1,2,3,4-Tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylate	HMDB
6-(2-(1H-Tetrazol-5-yl)ethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid	HMDB
(3S,4AR,6R,8ar)-6-(2-(1(2)H-tetrazole-5yl)ethyl)decahydroisoquinoline-3carboxylic acid	HMDB

Chemical Formula

C₁₃H₂₁N₅O₂

Average Molecular Weight

279.344

Monoisotopic Molecular Weight

279.169524936

IUPAC Name

6-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylic acid

Traditional Name

6-[2-(2H-1,2,3,4-tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CC2CC(CCC3=NNN=N3)CCC2CN1

InChI Identifier

InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)

InChI Key

ZXFRFPSZAKNPQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Piperidinecarboxylic acid
Aralkylamine
Piperidine
Azole
Heteroaromatic compound
Tetrazole
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258944)

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
logP	0.18	ALOGPS
logP	-1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	10.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.49 m³·mol⁻¹	ChemAxon
Polarizability	30.17 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	160.995	30932474
DeepCCS	[M-H]-	158.638	30932474
DeepCCS	[M-2H]-	191.65	30932474
DeepCCS	[M+Na]+	167.089	30932474
AllCCS	[M+H]+	168.1	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.2	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tezampanel	OC(=O)C1CC2CC(CCC3=NNN=N3)CCC2CN1	2955.1	Standard polar	33892256
Tezampanel	OC(=O)C1CC2CC(CCC3=NNN=N3)CCC2CN1	2724.4	Standard non polar	33892256
Tezampanel	OC(=O)C1CC2CC(CCC3=NNN=N3)CCC2CN1	2862.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tezampanel,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1	2829.4	Semi standard non polar	33892256
Tezampanel,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1	2557.0	Standard non polar	33892256
Tezampanel,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1	4014.7	Standard polar	33892256
Tezampanel,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C	2772.3	Semi standard non polar	33892256
Tezampanel,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C	2793.8	Standard non polar	33892256
Tezampanel,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C	4006.6	Standard polar	33892256
Tezampanel,2TMS,isomer #3	C[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C)N=N3)CC2CC1C(=O)O	2892.8	Semi standard non polar	33892256
Tezampanel,2TMS,isomer #3	C[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C)N=N3)CC2CC1C(=O)O	2693.8	Standard non polar	33892256
Tezampanel,2TMS,isomer #3	C[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C)N=N3)CC2CC1C(=O)O	3912.0	Standard polar	33892256
Tezampanel,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1[Si](C)(C)C	2845.6	Semi standard non polar	33892256
Tezampanel,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1[Si](C)(C)C	2694.1	Standard non polar	33892256
Tezampanel,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C)N=N3)CCC2CN1[Si](C)(C)C	3606.2	Standard polar	33892256
Tezampanel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1	3212.5	Semi standard non polar	33892256
Tezampanel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1	3083.5	Standard non polar	33892256
Tezampanel,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1	3966.4	Standard polar	33892256
Tezampanel,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	3177.7	Semi standard non polar	33892256
Tezampanel,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	3243.3	Standard non polar	33892256
Tezampanel,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=N[NH]N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	4181.7	Standard polar	33892256
Tezampanel,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CC2CC1C(=O)O	3266.5	Semi standard non polar	33892256
Tezampanel,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CC2CC1C(=O)O	3161.1	Standard non polar	33892256
Tezampanel,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CC2CCC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CC2CC1C(=O)O	3973.5	Standard polar	33892256
Tezampanel,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	3398.4	Semi standard non polar	33892256
Tezampanel,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	3371.0	Standard non polar	33892256
Tezampanel,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2CC(CCC3=NN([Si](C)(C)C(C)(C)C)N=N3)CCC2CN1[Si](C)(C)C(C)(C)C	3738.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1930000000-6fd7065416a348476081	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tezampanel GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

8101300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tezampanel

METLIN ID

Not Available

PubChem Compound

9925665

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tezampanel (HMDB0258944)

MOL for HMDB0258944 (Tezampanel)

3D MOL for HMDB0258944 (Tezampanel)

3D SDF for HMDB0258944 (Tezampanel)

3D-SDF for HMDB0258944 (Tezampanel)

PDB for HMDB0258944 (Tezampanel)

3D PDB for HMDB0258944 (Tezampanel)

SMILES for HMDB0258944 (Tezampanel)

INCHI for HMDB0258944 (Tezampanel)

Structure for HMDB0258944 (Tezampanel)

3D Structure for HMDB0258944 (Tezampanel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra