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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:22:34 UTC

Update Date

2021-09-24 11:22:34 UTC

HMDB ID

HMDB0304647

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arginine-betaxanthin

Description

Arginine-betaxanthin belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on Arginine-betaxanthin.

Structure

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

Cer(d18:0/16:1(11Z))
  Mrv1652312181822082D          

 38 37  0  0  1  0            999 V2000
   11.5317    9.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    9.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317    8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    7.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 22  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0304647
     RDKit          3D
Arginine-betaxanthin
105104  0  0  0  0  0  0  0  0999 V2000
  -13.8005    0.6967    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8577   -0.1527    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0165    0.4184   -1.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5616    1.7685   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Cer(d18:0/16:1(11Z))
  Mrv1652312181822082D          

 38 37  0  0  1  0            999 V2000
   11.5317    9.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    9.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317    8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 22  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304647

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32-33,36-37H,3-9,11,13-31H2,1-2H3,(H,35,38)/b12-10-/t32-,33?/m0/s1

> <INCHI_KEY>
CNOVLYHRDNYVLT-DRRKUCBYSA-N

> <FORMULA>
C34H67NO3

> <MOLECULAR_WEIGHT>
537.914

> <EXACT_MASS>
537.512095021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1347280134559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexadec-11-enamide

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
10.709447683666667

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49219670204754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572938922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432563251212463

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
165.9297

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexadec-11-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304647
     RDKit          3D
Arginine-betaxanthin
105104  0  0  0  0  0  0  0  0999 V2000
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 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END

HEADER    PROTEIN                                 18-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d18:0/16:1(11Z))                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-DEC-18         0                                  
HETATM    1  C   UNK     0      21.526  17.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.860  18.655   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.193  17.885   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      21.526  16.144   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.192  18.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.192  20.095   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.859  17.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.526  18.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.193  17.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.860  18.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.527  17.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.194  18.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.861  17.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.528  18.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.195  17.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.862  18.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.529  17.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.196  18.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.862  17.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.529  18.655   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.196  17.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.210  15.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.210  13.730   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.877  15.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.544  15.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.211  15.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.878  15.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.545  15.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.212  15.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.879  15.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.546  15.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.213  15.941   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.880  15.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.340  15.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.006  15.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.673  15.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.340  15.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.007  15.170   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1   22                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0304647
HETATM    1  C1  UNL     1     -13.801   0.697   1.888  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.858  -0.153   2.664  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.429   0.127   2.369  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.934  -0.138   0.979  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.540   0.569  -0.113  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.887   1.379  -0.895  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.473   1.665  -0.761  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.668   1.343  -1.991  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.668  -0.050  -2.466  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.133  -1.099  -1.555  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.673  -0.743  -1.238  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.136  -1.820  -0.339  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.679  -1.553   0.034  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.550  -0.249   0.770  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.114   0.000   1.124  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.293   0.145  -0.095  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.832   0.161  -1.229  1.00  0.00           O  
HETATM   18  N1  UNL     1      -0.854   0.271   0.011  1.00  0.00           N  
HETATM   19  C17 UNL     1      -0.017   0.418  -1.143  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.562   1.769  -1.368  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.330   2.316  -0.392  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.873  -0.752  -1.421  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.059  -1.827  -1.691  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.681  -1.262  -0.299  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.670  -0.393   0.363  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.742   0.152  -0.534  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.581  -0.910  -1.197  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.311  -1.799  -0.248  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.254  -1.053   0.646  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.298  -0.310  -0.159  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.255   0.444   0.740  1.00  0.00           C  
HETATM   32  C28 UNL     1       9.291   1.197  -0.012  1.00  0.00           C  
HETATM   33  C29 UNL     1      10.184   0.418  -0.883  1.00  0.00           C  
HETATM   34  C30 UNL     1      11.022  -0.630  -0.247  1.00  0.00           C  
HETATM   35  C31 UNL     1      11.969  -0.142   0.801  1.00  0.00           C  
HETATM   36  C32 UNL     1      12.964   0.866   0.296  1.00  0.00           C  
HETATM   37  C33 UNL     1      13.904   1.346   1.360  1.00  0.00           C  
HETATM   38  C34 UNL     1      14.734   0.280   1.985  1.00  0.00           C  
HETATM   39  H1  UNL     1     -14.423   0.168   1.143  1.00  0.00           H  
HETATM   40  H2  UNL     1     -14.577   1.084   2.638  1.00  0.00           H  
HETATM   41  H3  UNL     1     -13.370   1.637   1.491  1.00  0.00           H  
HETATM   42  H4  UNL     1     -13.031  -0.027   3.780  1.00  0.00           H  
HETATM   43  H5  UNL     1     -13.053  -1.249   2.517  1.00  0.00           H  
HETATM   44  H6  UNL     1     -10.831  -0.514   3.099  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.145   1.170   2.703  1.00  0.00           H  
HETATM   46  H8  UNL     1     -11.162  -1.250   0.809  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.832  -0.129   1.035  1.00  0.00           H  
HETATM   48  H10 UNL     1     -12.626   0.365  -0.287  1.00  0.00           H  
HETATM   49  H11 UNL     1     -11.455   1.874  -1.704  1.00  0.00           H  
HETATM   50  H12 UNL     1      -8.970   1.396   0.170  1.00  0.00           H  
HETATM   51  H13 UNL     1      -9.418   2.815  -0.726  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.053   1.987  -2.820  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.621   1.663  -1.799  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.985  -0.065  -3.375  1.00  0.00           H  
HETATM   55  H17 UNL     1      -9.657  -0.359  -2.929  1.00  0.00           H  
HETATM   56  H18 UNL     1      -8.141  -2.081  -2.118  1.00  0.00           H  
HETATM   57  H19 UNL     1      -8.664  -1.273  -0.627  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.653   0.252  -0.738  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.066  -0.654  -2.161  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.715  -1.825   0.594  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.169  -2.783  -0.889  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.022  -1.680  -0.826  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.419  -2.407   0.726  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.859   0.615   0.112  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.172  -0.265   1.697  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.013   0.923   1.745  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.716  -0.857   1.744  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.424   0.251   0.982  1.00  0.00           H  
HETATM   69  H31 UNL     1      -0.832   0.368  -2.020  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.157   1.774  -2.330  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.256   2.522  -1.590  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.885   2.973   0.198  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.417  -0.661  -2.383  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.342  -2.689  -1.471  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.937  -1.566   0.513  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.106  -2.256  -0.603  1.00  0.00           H  
HETATM   77  H39 UNL     1       3.252  -1.096   1.073  1.00  0.00           H  
HETATM   78  H40 UNL     1       2.271   0.355   1.031  1.00  0.00           H  
HETATM   79  H41 UNL     1       4.424   0.764   0.106  1.00  0.00           H  
HETATM   80  H42 UNL     1       3.382   0.824  -1.334  1.00  0.00           H  
HETATM   81  H43 UNL     1       3.935  -1.558  -1.826  1.00  0.00           H  
HETATM   82  H44 UNL     1       5.291  -0.417  -1.870  1.00  0.00           H  
HETATM   83  H45 UNL     1       5.932  -2.490  -0.877  1.00  0.00           H  
HETATM   84  H46 UNL     1       4.651  -2.462   0.340  1.00  0.00           H  
HETATM   85  H47 UNL     1       6.717  -1.765   1.368  1.00  0.00           H  
HETATM   86  H48 UNL     1       5.743  -0.291   1.272  1.00  0.00           H  
HETATM   87  H49 UNL     1       6.764   0.449  -0.764  1.00  0.00           H  
HETATM   88  H50 UNL     1       7.857  -1.046  -0.743  1.00  0.00           H  
HETATM   89  H51 UNL     1       7.645   1.172   1.314  1.00  0.00           H  
HETATM   90  H52 UNL     1       8.694  -0.236   1.526  1.00  0.00           H  
HETATM   91  H53 UNL     1       9.834   1.845   0.735  1.00  0.00           H  
HETATM   92  H54 UNL     1       8.752   1.939  -0.660  1.00  0.00           H  
HETATM   93  H55 UNL     1      10.842   1.110  -1.439  1.00  0.00           H  
HETATM   94  H56 UNL     1       9.555  -0.087  -1.659  1.00  0.00           H  
HETATM   95  H57 UNL     1      10.443  -1.475   0.188  1.00  0.00           H  
HETATM   96  H58 UNL     1      11.630  -1.094  -1.067  1.00  0.00           H  
HETATM   97  H59 UNL     1      12.550  -1.021   1.162  1.00  0.00           H  
HETATM   98  H60 UNL     1      11.450   0.254   1.697  1.00  0.00           H  
HETATM   99  H61 UNL     1      12.368   1.773  -0.021  1.00  0.00           H  
HETATM  100  H62 UNL     1      13.538   0.529  -0.564  1.00  0.00           H  
HETATM  101  H63 UNL     1      14.579   2.128   0.962  1.00  0.00           H  
HETATM  102  H64 UNL     1      13.341   1.857   2.194  1.00  0.00           H  
HETATM  103  H65 UNL     1      14.247  -0.182   2.883  1.00  0.00           H  
HETATM  104  H66 UNL     1      15.657   0.779   2.407  1.00  0.00           H  
HETATM  105  H67 UNL     1      15.118  -0.485   1.284  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6   48
CONECT    6    7   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   66   67
CONECT   16   17   17   18
CONECT   18   19   68
CONECT   19   20   22   69
CONECT   20   21   70   71
CONECT   21   72
CONECT   22   23   24   73
CONECT   23   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38  103  104  105
END

HMDB0304647
     RDKit          3D
Arginine-betaxanthin
105104  0  0  0  0  0  0  0  0999 V2000
  -13.8005    0.6967    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8577   -0.1527    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4290    0.1269    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9344   -0.1380    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5401    0.5689   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8872    1.3792   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4729    1.6650   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681    1.3429   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6676   -0.0499   -2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1335   -1.0986   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726   -0.7432   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -1.8203   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -1.5526    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.2488    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.0004    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.1450   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.1608   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.2708    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    0.4184   -1.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5616    1.7685   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    2.3161   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.7520   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.8273   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -1.2621   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.3934    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    0.1517   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -0.9096   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -1.7993   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -1.0527    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -0.3099   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    0.4435    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2911    1.1965   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1841    0.4177   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -0.6302   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693   -0.1422    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9636    0.8662    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    1.3459    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7335    0.2804    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4231    0.1678    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5770    1.0844    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3697    1.6367    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0313   -0.0266    3.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0525   -1.2490    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8313   -0.5140    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1455    1.1704    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1618   -1.2497    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8317   -0.1292    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6260    0.3647   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4549    1.8736   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701    1.3955    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4176    2.8150   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0525    1.9873   -2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209    1.6631   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9854   -0.0651   -3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6570   -0.3587   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1414   -2.0815   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6638   -1.2729   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    0.2520   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.6536   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -1.8254    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691   -2.7834   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.6796   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -2.4069    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    0.6146    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.2647    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.9228    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.8575    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.2515    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.3677   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.7741   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    2.5216   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    2.9732    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -0.6612   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.6887   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.5657    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.2558   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.0957    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.3555    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.7636    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.8241   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.5576   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -0.4167   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -2.4905   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -2.4620    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -1.7653    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -0.2909    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    0.4485   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8569   -1.0461   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    1.1724    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6936   -0.2365    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342    1.8446    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    1.9386   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8421    1.1098   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -0.0867   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427   -1.4746    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304   -1.0938   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -1.0207    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4496    0.2545    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3683    1.7731   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5382    0.5290   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    2.1280    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    1.8573    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2471   -0.1817    2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6567    0.7791    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1176   -0.4847    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 16 18  1  0
 18 19  1  0
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 20 21  1  0
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 22 23  1  0
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 37 38  1  0
  1 39  1  0
  1 40  1  0
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  2 42  1  0
  2 43  1  0
  3 44  1  0
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  4 46  1  0
  4 47  1  0
  5 48  1  0
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  7 50  1  0
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 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11Z)-N-[(2S)-1,3-Dihydroxyoctadecan-2-yl]hexadec-11-enimidate	HMDB

Chemical Formula

C₃₄H₆₇NO₃

Average Molecular Weight

537.914

Monoisotopic Molecular Weight

537.512095021

IUPAC Name

(11Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexadec-11-enamide

Traditional Name

(11Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]hexadec-11-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,32-33,36-37H,3-9,11,13-31H2,1-2H3,(H,35,38)/b12-10-/t32-,33?/m0/s1

InChI Key

CNOVLYHRDNYVLT-DRRKUCBYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304647)

Food

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	9.46	ALOGPS
logP	10.71	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	72.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	254.673	32859911
AllCCS	[M+H-H2O]+	253.846	32859911
AllCCS	[M+Na]+	255.616	32859911
AllCCS	[M+NH4]+	255.41	32859911
AllCCS	[M-H]-	239.41	32859911
AllCCS	[M+Na-2H]-	243.248	32859911
AllCCS	[M+HCOO]-	247.603	32859911
DeepCCS	[M+H]+	240.298	30932474
DeepCCS	[M-H]-	237.94	30932474
DeepCCS	[M-2H]-	272.227	30932474
DeepCCS	[M+Na]+	247.456	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arginine-betaxanthin,3TMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4037.4	Semi standard non polar	33892256
Arginine-betaxanthin,3TMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	3887.4	Standard non polar	33892256
Arginine-betaxanthin,3TMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	3884.5	Standard polar	33892256
Arginine-betaxanthin,3TBDMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4781.7	Semi standard non polar	33892256
Arginine-betaxanthin,3TBDMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4306.4	Standard non polar	33892256
Arginine-betaxanthin,3TBDMS,isomer #1	CCCC/C=C\CCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4082.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 10V, Positive-QTOF	splash10-00dr-0020090000-78152481395a21a28645	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 20V, Positive-QTOF	splash10-0ff0-2290160000-b6930578c94218451aa2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 40V, Positive-QTOF	splash10-08gr-3590000000-caebaa865c805453ca8c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 10V, Negative-QTOF	splash10-000i-0000090000-fdc15869537ea96e4ee6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 20V, Negative-QTOF	splash10-000i-0090240000-fe553e8f3b1e00e4130c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 40V, Negative-QTOF	splash10-11bc-5091000000-97bda2dd9eb363ddbf12	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 10V, Positive-QTOF	splash10-000i-0000090000-876883608819d763f04e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 20V, Positive-QTOF	splash10-00kr-0050090000-577e8aa389f4dea2cb15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 40V, Positive-QTOF	splash10-01c0-0090050000-2da3182d574142ae4bda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 10V, Positive-QTOF	splash10-0006-0000090000-d2d11b266d3c5c7e73ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 20V, Positive-QTOF	splash10-0006-0000090000-d2d11b266d3c5c7e73ff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 40V, Positive-QTOF	splash10-004i-0000190000-6ce0a8c6d5140383d837	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 10V, Negative-QTOF	splash10-000i-0000090000-15b6716e7356e06043b6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 20V, Negative-QTOF	splash10-000i-0010090000-c64fef9f008b0a3a2704	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginine-betaxanthin 40V, Negative-QTOF	splash10-0ue0-0040090000-33d2f0ee4c66dc81fc7d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010323

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 Arginine-betaxanthin (HMDB0304647)

MOL for HMDB0304647 (Arginine-betaxanthin)

3D MOL for HMDB0304647 (Arginine-betaxanthin)

3D SDF for HMDB0304647 (Arginine-betaxanthin)

3D-SDF for HMDB0304647 (Arginine-betaxanthin)

PDB for HMDB0304647 (Arginine-betaxanthin)

3D PDB for HMDB0304647 (Arginine-betaxanthin)

SMILES for HMDB0304647 (Arginine-betaxanthin)

INCHI for HMDB0304647 (Arginine-betaxanthin)

Structure for HMDB0304647 (Arginine-betaxanthin)

3D Structure for HMDB0304647 (Arginine-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra