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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:27:28 UTC

Update Date

2021-09-26 23:01:54 UTC

HMDB ID

HMDB0250445

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Convicine

Description

Hexose + C4H5N3O2 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Hexose + C4H5N3O2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Convicine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Convicine 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

HMDB0250445
     RDKit          3D
Convicine
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7870    1.0540    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.2028    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.1479   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -0.6287   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.7242   -1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.3813   -1.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.3569   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0708   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.5535   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.5237    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.3384   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.4539   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.7445   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -1.5483   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.7291   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.4673    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.1427    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    1.6272    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    2.4687    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.0655    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    2.0700    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    0.7092    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.9772    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -0.0050   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0012   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    1.0889   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -1.3573    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.7995   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.0117   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -3.3466   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.6966   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.2105    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.2032   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.9155    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.3543    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    2.4963    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9  2  2  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END


  Mrv1533004201505412D          

 21 22  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250445

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)

> <INCHI_KEY>
JJWYIMQKLTVAGZ-UHFFFAOYSA-N

> <FORMULA>
C10H15N3O8

> <MOLECULAR_WEIGHT>
305.243

> <EXACT_MASS>
305.085914455

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79488429155845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0848453246666665

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.679823328235575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.44202010138739

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45275044106087614

> <JCHEM_POLAR_SURFACE_AREA>
187.09

> <JCHEM_REFRACTIVITY>
73.8077

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250445
     RDKit          3D
Convicine
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7870    1.0540    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.2028    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.1479   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -0.6287   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.7242   -1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.3813   -1.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.3569   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0708   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.5535   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.5237    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.3384   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.4539   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.7445   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -1.5483   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.7291   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.4673    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.1427    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    1.6272    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    2.4687    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.0655    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    2.0700    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    0.7092    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.9772    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -0.0050   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0012   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    1.0889   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -1.3573    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.7995   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.0117   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -3.3466   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.6966   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.2105    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.2032   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.9155    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.3543    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    2.4963    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9  2  2  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    2                                                       
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0250445
HETATM    1  N1  UNL     1       2.787   1.054   1.506  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.032   0.203   0.378  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.307   0.148  -0.114  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.585  -0.629  -1.153  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.878  -0.724  -1.701  1.00  0.00           O  
HETATM    6  N3  UNL     1       3.651  -1.381  -1.758  1.00  0.00           N  
HETATM    7  C3  UNL     1       2.386  -1.357  -1.307  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.503  -2.071  -1.881  1.00  0.00           O  
HETATM    9  C4  UNL     1       2.055  -0.554  -0.218  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.779  -0.524   0.243  1.00  0.00           O  
HETATM   11  C5  UNL     1      -0.268   0.338  -0.181  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.155  -0.454  -0.855  1.00  0.00           O  
HETATM   13  C6  UNL     1      -2.349  -0.745  -0.290  1.00  0.00           C  
HETATM   14  C7  UNL     1      -3.169  -1.548  -1.276  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.461  -2.729  -1.571  1.00  0.00           O  
HETATM   16  C8  UNL     1      -3.167   0.467   0.091  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.890   0.143   1.232  1.00  0.00           O  
HETATM   18  C9  UNL     1      -2.251   1.627   0.449  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.814   2.469   1.376  1.00  0.00           O  
HETATM   20  C10 UNL     1      -0.935   1.066   0.946  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.154   2.070   1.510  1.00  0.00           O  
HETATM   22  H1  UNL     1       2.127   0.709   2.259  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.226   1.977   1.605  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.530  -0.005  -1.421  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.858  -2.001  -2.582  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.112   1.089  -0.920  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.195  -1.357   0.611  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.171  -1.799  -0.877  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.248  -1.012  -2.259  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.509  -3.347  -0.786  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.864   0.697  -0.721  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.264   0.210   2.009  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.064   2.203  -0.479  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.168   2.916   1.958  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.170   0.354   1.764  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.452   2.496   0.839  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    9    9
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   24
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11
CONECT   11   12   20   26
CONECT   12   13
CONECT   13   14   16   27
CONECT   14   15   28   29
CONECT   15   30
CONECT   16   17   18   31
CONECT   17   32
CONECT   18   19   20   33
CONECT   19   34
CONECT   20   21   35
CONECT   21   36
END

HMDB0250445
     RDKit          3D
Convicine
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7870    1.0540    1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.2028    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.1479   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -0.6287   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -0.7242   -1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -1.3813   -1.7580 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.3569   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.0708   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.5535   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.5237    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.3384   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.4539   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.7445   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -1.5483   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.7291   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.4673    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.1427    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    1.6272    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    2.4687    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    1.0655    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    2.0700    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    0.7092    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    1.9772    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296   -0.0050   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.0012   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    1.0889   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -1.3573    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.7995   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.0117   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -3.3466   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.6966   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    0.2105    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.2032   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.9155    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.3543    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    2.4963    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9  2  2  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅N₃O₈

Average Molecular Weight

305.243

Monoisotopic Molecular Weight

305.085914455

IUPAC Name

6-amino-2-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one

Traditional Name

6-amino-2-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

NC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)NC(O)=N1

InChI Identifier

InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)

InChI Key

JJWYIMQKLTVAGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Monosaccharide
Oxane
Pyrimidine
Primary aromatic amine
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Secondary alcohol
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Primary alcohol
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-2.7	ALOGPS
logP	-3.1	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.81 m³·mol⁻¹	ChemAxon
Polarizability	26.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	167.664	30932474
DeepCCS	[M-H]-	165.306	30932474
DeepCCS	[M-2H]-	198.192	30932474
DeepCCS	[M+Na]+	173.757	30932474
AllCCS	[M+H]+	168.1	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.2	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	164.2	32859911
AllCCS	[M+HCOO]-	164.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3573 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	399.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	27.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	344.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	249.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	876.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	584.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	49.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	704.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	837.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	592.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	372.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Convicine	NC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)NC(O)=N1	3973.6	Standard polar	33892256
Convicine	NC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)NC(O)=N1	3077.1	Standard non polar	33892256
Convicine	NC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)NC(O)=N1	3053.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Convicine,6TMS,isomer #1	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]C(O[Si](C)(C)C)=N1	2858.6	Semi standard non polar	33892256
Convicine,6TMS,isomer #1	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]C(O[Si](C)(C)C)=N1	2772.2	Standard non polar	33892256
Convicine,6TMS,isomer #1	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]C(O[Si](C)(C)C)=N1	3313.6	Standard polar	33892256
Convicine,6TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	2962.4	Semi standard non polar	33892256
Convicine,6TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3034.6	Standard non polar	33892256
Convicine,6TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3549.7	Standard polar	33892256
Convicine,6TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	2954.4	Semi standard non polar	33892256
Convicine,6TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3050.9	Standard non polar	33892256
Convicine,6TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3530.1	Standard polar	33892256
Convicine,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2924.0	Semi standard non polar	33892256
Convicine,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2851.6	Standard non polar	33892256
Convicine,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3171.5	Standard polar	33892256
Convicine,6TMS,isomer #13	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O)=N1	2944.5	Semi standard non polar	33892256
Convicine,6TMS,isomer #13	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O)=N1	2843.4	Standard non polar	33892256
Convicine,6TMS,isomer #13	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O)=N1	3264.3	Standard polar	33892256
Convicine,6TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2968.2	Semi standard non polar	33892256
Convicine,6TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2977.0	Standard non polar	33892256
Convicine,6TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3428.5	Standard polar	33892256
Convicine,6TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2985.6	Semi standard non polar	33892256
Convicine,6TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3021.6	Standard non polar	33892256
Convicine,6TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3469.2	Standard polar	33892256
Convicine,6TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2971.9	Semi standard non polar	33892256
Convicine,6TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2972.2	Standard non polar	33892256
Convicine,6TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3405.4	Standard polar	33892256
Convicine,6TMS,isomer #17	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	2868.0	Semi standard non polar	33892256
Convicine,6TMS,isomer #17	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	2850.0	Standard non polar	33892256
Convicine,6TMS,isomer #17	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)[NH]1	3296.9	Standard polar	33892256
Convicine,6TMS,isomer #18	C[Si](C)(C)NC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2906.7	Semi standard non polar	33892256
Convicine,6TMS,isomer #18	C[Si](C)(C)NC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2862.4	Standard non polar	33892256
Convicine,6TMS,isomer #18	C[Si](C)(C)NC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	3409.1	Standard polar	33892256
Convicine,6TMS,isomer #19	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	2970.1	Semi standard non polar	33892256
Convicine,6TMS,isomer #19	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	2986.7	Standard non polar	33892256
Convicine,6TMS,isomer #19	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N1[Si](C)(C)C	3468.9	Standard polar	33892256
Convicine,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(N)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2904.1	Semi standard non polar	33892256
Convicine,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(N)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2814.2	Standard non polar	33892256
Convicine,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(N)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3675.0	Standard polar	33892256
Convicine,6TMS,isomer #20	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2972.8	Semi standard non polar	33892256
Convicine,6TMS,isomer #20	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3028.2	Standard non polar	33892256
Convicine,6TMS,isomer #20	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3537.5	Standard polar	33892256
Convicine,6TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2957.8	Semi standard non polar	33892256
Convicine,6TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.8	Standard non polar	33892256
Convicine,6TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3352.9	Standard polar	33892256
Convicine,6TMS,isomer #22	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2969.7	Semi standard non polar	33892256
Convicine,6TMS,isomer #22	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2993.2	Standard non polar	33892256
Convicine,6TMS,isomer #22	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3496.5	Standard polar	33892256
Convicine,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2900.5	Semi standard non polar	33892256
Convicine,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2898.4	Standard non polar	33892256
Convicine,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3375.3	Standard polar	33892256
Convicine,6TMS,isomer #4	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2927.8	Semi standard non polar	33892256
Convicine,6TMS,isomer #4	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2905.0	Standard non polar	33892256
Convicine,6TMS,isomer #4	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	3490.5	Standard polar	33892256
Convicine,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2913.2	Semi standard non polar	33892256
Convicine,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2946.7	Standard non polar	33892256
Convicine,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3414.7	Standard polar	33892256
Convicine,6TMS,isomer #6	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2951.3	Semi standard non polar	33892256
Convicine,6TMS,isomer #6	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2939.8	Standard non polar	33892256
Convicine,6TMS,isomer #6	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	3532.4	Standard polar	33892256
Convicine,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	2965.4	Semi standard non polar	33892256
Convicine,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3060.5	Standard non polar	33892256
Convicine,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3552.8	Standard polar	33892256
Convicine,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2906.8	Semi standard non polar	33892256
Convicine,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.6	Standard non polar	33892256
Convicine,6TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3348.9	Standard polar	33892256
Convicine,6TMS,isomer #9	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2937.1	Semi standard non polar	33892256
Convicine,6TMS,isomer #9	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2900.2	Standard non polar	33892256
Convicine,6TMS,isomer #9	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	3445.6	Standard polar	33892256
Convicine,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2912.3	Semi standard non polar	33892256
Convicine,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2880.8	Standard non polar	33892256
Convicine,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)[NH]C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3096.1	Standard polar	33892256
Convicine,7TMS,isomer #2	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2941.1	Semi standard non polar	33892256
Convicine,7TMS,isomer #2	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	2899.9	Standard non polar	33892256
Convicine,7TMS,isomer #2	C[Si](C)(C)NC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(O[Si](C)(C)C)=N1	3186.5	Standard polar	33892256
Convicine,7TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3007.6	Semi standard non polar	33892256
Convicine,7TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3016.1	Standard non polar	33892256
Convicine,7TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3266.5	Standard polar	33892256
Convicine,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3020.2	Semi standard non polar	33892256
Convicine,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3046.0	Standard non polar	33892256
Convicine,7TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3301.7	Standard polar	33892256
Convicine,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3017.5	Semi standard non polar	33892256
Convicine,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3006.6	Standard non polar	33892256
Convicine,7TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3248.3	Standard polar	33892256
Convicine,7TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3004.0	Semi standard non polar	33892256
Convicine,7TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2957.6	Standard non polar	33892256
Convicine,7TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3141.1	Standard polar	33892256
Convicine,7TMS,isomer #7	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2989.1	Semi standard non polar	33892256
Convicine,7TMS,isomer #7	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2977.7	Standard non polar	33892256
Convicine,7TMS,isomer #7	C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3197.2	Standard polar	33892256
Convicine,8TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3039.7	Semi standard non polar	33892256
Convicine,8TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3012.4	Standard non polar	33892256
Convicine,8TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3081.0	Standard polar	33892256
Convicine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3623.3	Semi standard non polar	33892256
Convicine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3609.0	Standard non polar	33892256
Convicine,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3956.4	Standard polar	33892256
Convicine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3789.4	Semi standard non polar	33892256
Convicine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3766.8	Standard non polar	33892256
Convicine,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3811.8	Standard polar	33892256
Convicine,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3767.9	Semi standard non polar	33892256
Convicine,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3712.1	Standard non polar	33892256
Convicine,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)[NH]C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3751.7	Standard polar	33892256
Convicine,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3794.3	Semi standard non polar	33892256
Convicine,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3777.8	Standard non polar	33892256
Convicine,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3859.4	Standard polar	33892256
Convicine,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)N([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3906.0	Semi standard non polar	33892256
Convicine,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)N([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3831.2	Standard non polar	33892256
Convicine,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1C(OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(O)N([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3908.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9380000000-4ad3a5b605cf991bda25	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convicine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Convicine 6V, Positive-QTOF	splash10-0a4l-0906000000-e7cc0fad94ebe2fb1bb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Convicine 6V, Positive-QTOF	splash10-0a4l-0906000000-d36516ca44885886b731	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 10V, Positive-QTOF	splash10-052f-0918000000-108ca8a712ed0ad7f4e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 20V, Positive-QTOF	splash10-0006-3900000000-9d1cfbde343cb33718bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 40V, Positive-QTOF	splash10-0006-8920000000-2c970c63677b849f4877	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 10V, Negative-QTOF	splash10-0udi-0309000000-32b972a9ca505dd09185	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 20V, Negative-QTOF	splash10-000x-6972000000-eddd34dacb2a8e7a77b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convicine 40V, Negative-QTOF	splash10-0006-9200000000-99cf583664e7b891fa83	2021-10-12	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

3678073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4480100

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 Convicine (HMDB0250445)

MOL for HMDB0250445 (Convicine)

3D MOL for HMDB0250445 (Convicine)

3D SDF for HMDB0250445 (Convicine)

3D-SDF for HMDB0250445 (Convicine)

PDB for HMDB0250445 (Convicine)

3D PDB for HMDB0250445 (Convicine)

SMILES for HMDB0250445 (Convicine)

INCHI for HMDB0250445 (Convicine)

Structure for HMDB0250445 (Convicine)

3D Structure for HMDB0250445 (Convicine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra