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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:40:52 UTC

Update Date

2021-09-24 11:40:52 UTC

HMDB ID

HMDB0304688

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Histamine-betaxanthin

Description

(2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on (2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid.

Structure

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

HMDB0304688
     RDKit          3D
Histamine-betaxanthin
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.8892    3.1230    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    1.9356    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.6377    1.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.8519    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.0986    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0379   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3747   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.6634   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.3404   -1.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    1.0019   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.6582   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9723   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.4247    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6006    1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -0.3573    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1022   -0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -1.3755   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.5696    0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3140   -2.9039    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.0339    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -4.0272    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.5124    1.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    0.9370    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    2.1283   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.4061   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.7199   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.0185   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    1.6582   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.6775    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.6982   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.2873    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -1.1375    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6687   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.9311   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.8929    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.5321   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -4.0056   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -0.7548    1.8647 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  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22  4  1  0
 16 12  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  6
 21 37  1  0
 22 38  1  0
M  END

Histamine-betaxanthin
  Mrv1652304022019462D          

 23 24  0  0  1  0            999 V2000
   13.7357  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7357  -12.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -12.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067  -12.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5922  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777  -12.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4502  -12.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646  -12.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -13.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4447   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4447   -8.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600   -7.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295   -8.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   -7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535   -8.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5714   -8.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7640   -8.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6595  -11.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
  6 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304688

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C\C(=C/C=N\CCC2=CN=CN2)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O4/c19-13(20)11-5-9(6-12(18-11)14(21)22)1-3-15-4-2-10-7-16-8-17-10/h1,3,5,7-8,12,18H,2,4,6H2,(H,16,17)(H,19,20)(H,21,22)/b9-1-,15-3-/t12-/m0/s1

> <INCHI_KEY>
NKVDSHYVFXEPFV-MSLONMJQSA-N

> <FORMULA>
C14H16N4O4

> <MOLECULAR_WEIGHT>
304.306

> <EXACT_MASS>
304.117155011

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.43190786315457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-6.04321548264313

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.301930927171696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5974654794176404

> <JCHEM_PKA_STRONGEST_BASIC>
10.086568752422476

> <JCHEM_POLAR_SURFACE_AREA>
127.67000000000002

> <JCHEM_REFRACTIVITY>
80.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[2-(3H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304688
     RDKit          3D
Histamine-betaxanthin
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.8892    3.1230    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    1.9356    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.6377    1.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.8519    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.0986    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0379   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3747   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.6634   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.3404   -1.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    1.0019   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.6582   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9723   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.4247    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6006    1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -0.3573    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1022   -0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -1.3755   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.5696    0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3140   -2.9039    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.0339    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -4.0272    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.5124    1.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    0.9370    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    2.1283   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.4061   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.7199   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.0185   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    1.6582   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.6775    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.6982   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.2873    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -1.1375    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6687   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.9311   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.8929    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.5321   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -4.0056   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -0.7548    1.8647 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  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22  4  1  0
 16 12  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  6
 21 37  1  0
 22 38  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Histamine-betaxanthin                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      25.640 -21.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.640 -23.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.306 -20.855   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.306 -23.935   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.973 -21.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.973 -23.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.639 -23.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.639 -25.475   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.305 -23.165   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.974 -23.935   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.307 -23.165   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.974 -25.475   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.325 -19.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.230 -18.295   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.230 -16.625   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      21.765 -14.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.230 -14.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.135 -15.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.360 -13.978   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      19.327 -15.120   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      21.600 -16.140   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      20.093 -16.456   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      21.764 -22.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4   10                                                  
CONECT    3    1    5   13                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7   23                                             
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   12    2                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   18                                                       
CONECT   16   17   19   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   15                                                       
CONECT   19   16   20                                                       
CONECT   20   19   22                                                       
CONECT   21   16   22                                                       
CONECT   22   20   21                                                       
CONECT   23    6                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0304688
HETATM    1  O1  UNL     1      -3.889   3.123   0.945  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.205   1.936   1.211  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.378   1.638   1.882  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.331   0.852   0.811  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.205   1.099   0.170  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.309   0.038  -0.242  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.105   0.375  -0.782  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.809  -0.663  -1.202  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.936  -0.340  -1.710  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.343   1.002  -1.886  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.945   1.658  -0.678  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.160   0.972  -0.189  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.858   1.425   0.912  1.00  0.00           C  
HETATM   14  N2  UNL     1       5.897   0.601   1.100  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.869  -0.357   0.144  1.00  0.00           C  
HETATM   16  N3  UNL     1       4.800  -0.102  -0.624  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.668  -1.376  -0.091  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.106  -1.570   0.236  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.314  -2.904   0.838  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.885  -3.034   1.942  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.873  -4.027   0.175  1.00  0.00           O  
HETATM   22  N4  UNL     1      -3.633  -0.512   1.073  1.00  0.00           N  
HETATM   23  H1  UNL     1      -6.002   0.937   1.528  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.917   2.128  -0.070  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.113   1.406  -0.872  1.00  0.00           H  
HETATM   26  H4  UNL     1       0.517  -1.720  -1.073  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.100   1.019  -2.734  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.533   1.658  -2.259  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.237   1.677   0.172  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.199   2.698  -0.947  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.650   2.287   1.552  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.611  -1.137   0.092  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.517  -0.669  -1.443  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.479  -1.931  -1.064  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.033  -1.893   0.674  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.679  -1.532  -0.728  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.846  -4.006  -0.832  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.234  -0.755   1.865  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5    5   22
CONECT    5    6   24
CONECT    6    7    7   17
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   13   16
CONECT   13   14   31
CONECT   14   15   15
CONECT   15   16   32
CONECT   16   33
CONECT   17   18   34   35
CONECT   18   19   22   36
CONECT   19   20   20   21
CONECT   21   37
CONECT   22   38
END

HMDB0304688
     RDKit          3D
Histamine-betaxanthin
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.8892    3.1230    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    1.9356    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    1.6377    1.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.8519    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.0986    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.0379   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3747   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.6634   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.3404   -1.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    1.0019   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.6582   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.9723   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.4247    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.6006    1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689   -0.3573    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -0.1022   -0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -1.3755   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.5696    0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3140   -2.9039    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.0339    1.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -4.0272    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.5124    1.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    0.9370    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    2.1283   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.4061   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.7199   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.0185   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    1.6582   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    1.6775    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.6982   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.2873    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -1.1375    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.6687   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -1.9311   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.8929    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.5321   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -4.0056   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -0.7548    1.8647 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  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22  4  1  0
 16 12  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  6
 21 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₆N₄O₄

Average Molecular Weight

304.306

Monoisotopic Molecular Weight

304.117155011

IUPAC Name

(2S,4E)-4-[(2Z)-2-{[2-(1H-imidazol-5-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S,4E)-4-[(2Z)-2-{[2-(3H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(C\C(=C/C=N\CCC2=CN=CN2)C=C(N1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16N4O4/c19-13(20)11-5-9(6-12(18-11)14(21)22)1-3-15-4-2-10-7-16-8-17-10/h1,3,5,7-8,12,18H,2,4,6H2,(H,16,17)(H,19,20)(H,21,22)/b9-1-,15-3-/t12-/m0/s1

InChI Key

NKVDSHYVFXEPFV-MSLONMJQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Imidazolyl carboxylic acid derivative
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Azole
Imidazole
Heteroaromatic compound
Amino acid
Shiff base
Azacycle
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Organic oxygen compound
Organopnictogen compound
Imine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Swiss chard (FooDB: FOOD00237)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	0.74	ALOGPS
logP	-6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.04 m³·mol⁻¹	ChemAxon
Polarizability	30.43 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	170.248	32859911
AllCCS	[M+H-H2O]+	166.907	32859911
AllCCS	[M+Na]+	174.233	32859911
AllCCS	[M+NH4]+	173.344	32859911
AllCCS	[M-H]-	170.545	32859911
AllCCS	[M+Na-2H]-	170.362	32859911
AllCCS	[M+HCOO]-	170.289	32859911
DeepCCS	[M+H]+	167.148	30932474
DeepCCS	[M-H]-	164.79	30932474
DeepCCS	[M-2H]-	198.506	30932474
DeepCCS	[M+Na]+	173.78	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histamine-betaxanthin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3079.0	Semi standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	2699.1	Standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	4247.0	Standard polar	33892256
Histamine-betaxanthin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2999.0	Semi standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2601.3	Standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3775.5	Standard polar	33892256
Histamine-betaxanthin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3052.6	Semi standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	2664.9	Standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3948.8	Standard polar	33892256
Histamine-betaxanthin,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C	3033.3	Semi standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C	2636.6	Standard non polar	33892256
Histamine-betaxanthin,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C	3932.3	Standard polar	33892256
Histamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3038.2	Semi standard non polar	33892256
Histamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2643.1	Standard non polar	33892256
Histamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3621.1	Standard polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	3677.4	Semi standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	3204.6	Standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4245.5	Standard polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3613.9	Semi standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3012.1	Standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=C[NH]2)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3813.7	Standard polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	3707.8	Semi standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	3063.2	Standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	3981.6	Standard polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3701.2	Semi standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3097.5	Standard non polar	33892256
Histamine-betaxanthin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3969.1	Standard polar	33892256
Histamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3851.1	Semi standard non polar	33892256
Histamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3191.4	Standard non polar	33892256
Histamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\CCC2=CN=CN2[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3730.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histamine-betaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-8690000000-0dc5ac4174e3bc6aa96f	2017-07-27	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 - Histamine-betaxanthin 10V, Positive-QTOF	splash10-0a4i-2479000000-c84af2fb4d6eece19f52	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 20V, Positive-QTOF	splash10-0lxy-4930000000-3caa7ecdbf9d54c794fd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 40V, Positive-QTOF	splash10-0fdt-9800000000-1cdceaa5447cb60ae279	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 10V, Negative-QTOF	splash10-0udi-0249000000-5a6468856955c9dbf6b1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 20V, Negative-QTOF	splash10-0pc0-2693000000-9d7d28a3afccf182dd1e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 40V, Negative-QTOF	splash10-02c6-9500000000-567ccead9f57768fa7da	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 10V, Positive-QTOF	splash10-0a4i-0029000000-69c7c680dd927009f519	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 20V, Positive-QTOF	splash10-0a4l-0191000000-dd0159a6da40f7aab36d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 40V, Positive-QTOF	splash10-0002-6930000000-268b2955e979582dc749	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 10V, Negative-QTOF	splash10-0bt9-0191000000-3e6e61a13adaf5ad56d4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 20V, Negative-QTOF	splash10-0900-0290000000-edc4f835f5d0c52a584c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histamine-betaxanthin 40V, Negative-QTOF	splash10-03xr-0950000000-5709530f6a3e1fcd824b	2021-10-22	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

FDB097294

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Histamine-betaxanthin (HMDB0304688)

MOL for HMDB0304688 (Histamine-betaxanthin)

3D MOL for HMDB0304688 (Histamine-betaxanthin)

3D SDF for HMDB0304688 (Histamine-betaxanthin)

3D-SDF for HMDB0304688 (Histamine-betaxanthin)

PDB for HMDB0304688 (Histamine-betaxanthin)

3D PDB for HMDB0304688 (Histamine-betaxanthin)

SMILES for HMDB0304688 (Histamine-betaxanthin)

INCHI for HMDB0304688 (Histamine-betaxanthin)

Structure for HMDB0304688 (Histamine-betaxanthin)

3D Structure for HMDB0304688 (Histamine-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra