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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:35 UTC

Update Date

2021-09-26 22:58:27 UTC

HMDB ID

HMDB0248263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alvameline

Description

Alvameline, also known as lu 25-109-T, belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on Alvameline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alvameline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alvameline 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

HMDB0248263
     RDKit          3D
Alvameline
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6723    0.4406   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.6360    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.2083    0.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -1.4627    1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.8636    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -0.8137    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.7584    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7704    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.5293    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.2553    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.8498    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.8238   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.4857   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.1811    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.6504   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -0.6553   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    1.0594   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    1.7136    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.4152    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6997    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -1.3562   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.3677    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.4248    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.0317    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.6929   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.8285    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.8315    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2667   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.3221   -0.2499 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14  3  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

  Mrv1533004241520022D          

 14 15  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  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
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248263

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1N=NC(=N1)C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
RNMOMKCRCIRYCZ-UHFFFAOYSA-N

> <FORMULA>
C9H15N5

> <MOLECULAR_WEIGHT>
193.254

> <EXACT_MASS>
193.132745503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.669831360636735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.3992881893333327

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.433320088837914

> <JCHEM_POLAR_SURFACE_AREA>
46.84

> <JCHEM_REFRACTIVITY>
69.04630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alvameline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248263
     RDKit          3D
Alvameline
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6723    0.4406   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.6360    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.2083    0.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -1.4627    1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.8636    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -0.8137    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.7584    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7704    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.5293    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.2553    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.8498    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.8238   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.4857   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.1811    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.6504   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -0.6553   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    1.0594   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    1.7136    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.4152    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6997    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -1.3562   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.3677    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.4248    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.0317    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.6929   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.8285    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.8315    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2667   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.3221   -0.2499 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14  3  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.661  -9.985   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0248263
HETATM    1  C1  UNL     1       4.672   0.441  -0.758  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.094   0.636   0.641  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.924  -0.208   0.723  1.00  0.00           N  
HETATM    4  N2  UNL     1       2.826  -1.463   1.116  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.559  -1.864   1.037  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.848  -0.814   0.576  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.583  -0.758   0.321  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.404  -1.770   0.515  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.832  -1.529   0.200  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.211  -0.255   0.925  1.00  0.00           C  
HETATM   11  N4  UNL     1      -2.413   0.850   0.473  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.195   1.824  -0.225  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.207   0.486  -0.193  1.00  0.00           C  
HETATM   14  N5  UNL     1       1.708   0.181   0.394  1.00  0.00           N  
HETATM   15  H1  UNL     1       3.859   0.650  -1.470  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.901  -0.655  -0.827  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.570   1.059  -0.904  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.780   1.714   0.721  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.844   0.415   1.417  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.023  -2.700   0.881  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.869  -1.356  -0.916  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.481  -2.368   0.448  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.946  -0.425   2.010  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.292  -0.032   0.836  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.220   1.693  -1.309  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.221   1.829   0.193  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.749   2.831   0.002  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.464   0.267  -1.271  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.476   1.322  -0.250  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6
CONECT    6    7   14   14
CONECT    7    8    8   13
CONECT    8    9   20
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   13
CONECT   12   25   26   27
CONECT   13   28   29
END

HMDB0248263
     RDKit          3D
Alvameline
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6723    0.4406   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.6360    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.2083    0.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -1.4627    1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -1.8636    1.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -0.8137    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.7584    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7704    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -1.5293    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.2553    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    0.8498    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947    1.8238   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.4857   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.1811    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.6504   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -0.6553   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    1.0594   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    1.7136    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.4152    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -2.6997    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -1.3562   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -2.3677    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.4248    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.0317    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.6929   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.8285    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.8315    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.2667   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.3221   -0.2499 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14  3  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(2-Ethyl-2H-tetrazol-5-yl)-1,2,3,6-tetrahydro-1-methylpyridine tartrate	HMDB
LU 25-109-T	HMDB
LU-25-109-T	HMDB

Chemical Formula

C₉H₁₅N₅

Average Molecular Weight

193.254

Monoisotopic Molecular Weight

193.132745503

IUPAC Name

5-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine

Traditional Name

alvameline

CAS Registry Number

Not Available

SMILES

CCN1N=NC(=N1)C1=CCCN(C)C1

InChI Identifier

InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3

InChI Key

RNMOMKCRCIRYCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Hydropyridines

Alternative Parents

Substituents

Hydropyridine
Heteroaromatic compound
Tetrazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (PMID: 31557052)

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	0.7	ALOGPS
logP	1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.05 m³·mol⁻¹	ChemAxon
Polarizability	21.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	146.123	30932474
DeepCCS	[M-H]-	143.765	30932474
DeepCCS	[M-2H]-	178.422	30932474
DeepCCS	[M+Na]+	153.19	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	147.9	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alvameline	CCN1N=NC(=N1)C1=CCCN(C)C1	2404.3	Standard polar	33892256
Alvameline	CCN1N=NC(=N1)C1=CCCN(C)C1	1706.5	Standard non polar	33892256
Alvameline	CCN1N=NC(=N1)C1=CCCN(C)C1	1661.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alvameline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p1-4900000000-267f73ff24308ef29af7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alvameline 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 - Alvameline 10V, Positive-QTOF	splash10-0006-0900000000-3cb634e3391f02fdf5dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvameline 20V, Positive-QTOF	splash10-0006-0900000000-f289a7cd6c3cf2ab45f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvameline 40V, Positive-QTOF	splash10-00di-3900000000-855e3db3c9f2c0cef9dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvameline 10V, Negative-QTOF	splash10-0006-0900000000-7eaee23a25429e125624	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvameline 20V, Negative-QTOF	splash10-0006-0900000000-61d1cc31bea6e3b8f231	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alvameline 40V, Negative-QTOF	splash10-006x-4900000000-fd9309e63d00874ce790	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

154980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alvameline

METLIN ID

Not Available

PubChem Compound

178030

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 Alvameline (HMDB0248263)

MOL for HMDB0248263 (Alvameline)

3D MOL for HMDB0248263 (Alvameline)

3D SDF for HMDB0248263 (Alvameline)

3D-SDF for HMDB0248263 (Alvameline)

PDB for HMDB0248263 (Alvameline)

3D PDB for HMDB0248263 (Alvameline)

SMILES for HMDB0248263 (Alvameline)

INCHI for HMDB0248263 (Alvameline)

Structure for HMDB0248263 (Alvameline)

3D Structure for HMDB0248263 (Alvameline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra