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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 05:28:05 UTC

Update Date

2022-03-07 02:49:19 UTC

HMDB ID

HMDB0003826

Secondary Accession Numbers

HMDB03826

Metabolite Identification

Common Name

6,7-Dimethyl-8-(1-D-ribityl)lumazine

Description

6,7-Dimethyl-8-(1-D-ribityl)lumazine belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 6,7-Dimethyl-8-(1-D-ribityl)lumazine exists in all living organisms, ranging from bacteria to humans. In humans, 6,7-dimethyl-8-(1-D-ribityl)lumazine is involved in riboflavin metabolism. Outside of the human body, 6,7-dimethyl-8-(1-D-ribityl)lumazine has been detected, but not quantified in, several different foods, such as quinoa, arrowhead, conchs, watermelons, and Elliott's blueberries. This could make 6,7-dimethyl-8-(1-D-ribityl)lumazine a potential biomarker for the consumption of these foods. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is an intermediate in riboflavin metabolism. 6,7-Dimethyl-8-(1-D-ribityl)lumazine is the second to last step in the synthesis of ribitol and is converted from 4-(1-D-ribitylamino)-5-amino-2,6-dihydroxypyrimidine via the enzyme riboflavin synthase beta chain. It is then converted into riboflavin via the enzyme riboflavin synthase alpha chain (EC 2.5.1.9).

Structure

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

HMDB0003826
     RDKit          3D
6,7-Dimethyl-8-(1-D-ribityl)lumazine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1280    1.5574    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.7707    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.3407    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -1.0712   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.2125   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -2.5987   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.9139   -1.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -2.4978   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.2200   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.3876   -2.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.6369   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.5083   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8750   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.2721   -1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2907   -1.1322   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.6431    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2064    2.0334    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.0027    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2963    0.3756   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4665    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.8435    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.1789    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    2.4350    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.8985    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    0.9508    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    2.4271    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -3.7987   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.9907   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.6088   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    0.5519   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3497   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.3928    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.2821    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.4676    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.2034   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.0709   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.6839    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -1.5570    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.2092    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    3.1226    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.0242    0.0079 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
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M  END


  Mrv1652309042000302D          

 23 24  0  0  0  0            999 V2000
10000.718710000.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.434010000.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.147410000.3870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.431310001.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.715910002.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.283310002.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.141910000.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5781 9998.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.000610000.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.000710001.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.286110002.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.571710001.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2884 9999.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288410000.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.573910000.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.859510000.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8594 9999.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5739 9999.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1474 9999.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.861910000.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.861910001.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.576410000.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.290810000.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
 10 11  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0003826

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1

> <INCHI_KEY>
SXDXRJZUAJBNFL-XKSSXDPKSA-N

> <FORMULA>
C13H18N4O6

> <MOLECULAR_WEIGHT>
326.3052

> <EXACT_MASS>
326.122634328

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25149179667024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.7431980236666673

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852920885570342

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.971683625603247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7600404606503819

> <JCHEM_POLAR_SURFACE_AREA>
155.05

> <JCHEM_REFRACTIVITY>
79.0005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-8-ribityllumazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003826
     RDKit          3D
6,7-Dimethyl-8-(1-D-ribityl)lumazine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1280    1.5574    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.7707    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.3407    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -1.0712   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.2125   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -2.5987   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.9139   -1.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -2.4978   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.2200   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.3876   -2.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.6369   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.5083   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8750   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.2721   -1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2907   -1.1322   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.6431    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2064    2.0334    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.0027    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2963    0.3756   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4665    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.8435    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.1789    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    2.4350    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.8985    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    0.9508    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    2.4271    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -3.7987   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.9907   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.6088   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    0.5519   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3497   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.3928    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.2821    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.4676    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.2034   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.0709   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.6839    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -1.5570    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.2092    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    3.1226    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.0242    0.0079 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22  2  2  0
 11  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  6
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  1
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.0088667.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3438668.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.6758667.389   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.3388669.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8668.0038670.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.3298672.009   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8661.3328668.178   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8664.0128663.554   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8666.6688668.164   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8666.6688669.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3348670.475   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8664.0018669.704   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0    8665.3388665.862   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8665.3388667.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.0058668.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.6718667.402   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8662.6718665.862   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8664.0058665.092   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8670.6758665.849   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8672.0098668.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8672.0098669.699   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8673.3438667.389   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8674.6768668.159   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   20   19                                                  
CONECT    4    2                                                            
CONECT    5   10                                                            
CONECT    6   11                                                            
CONECT    7   16                                                            
CONECT    8   18                                                            
CONECT    9   10    1   14                                                  
CONECT   10   11    9    5                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   15                                                       
CONECT   13   14   18                                                       
CONECT   14   15   13    9                                                  
CONECT   15   14   16   12                                                  
CONECT   16   15   17    7                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17    8                                                  
CONECT   19    3                                                            
CONECT   20    3   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0003826
HETATM    1  C1  UNL     1      -3.128   1.557   2.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.599   0.771   1.000  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.255  -0.341   0.660  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.809  -1.071  -0.367  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.470  -2.212  -0.733  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.498  -2.599  -0.119  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.990  -2.914  -1.772  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.904  -2.498  -2.415  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.511  -3.220  -3.392  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.199  -1.388  -2.115  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.627  -0.637  -1.082  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.964   0.508  -0.719  1.00  0.00           N  
HETATM   13  C7  UNL     1       0.177   0.875  -1.482  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.483   0.272  -1.077  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.291  -1.132  -1.167  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.964   0.643   0.265  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.206   2.033   0.339  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.284   0.003   0.637  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.296   0.376  -0.227  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.213  -1.467   0.877  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.451  -1.843   1.447  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.462   1.179   0.303  1.00  0.00           C  
HETATM   23  C13 UNL     1      -0.866   2.435   0.766  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.238   1.898   2.732  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.808   0.951   2.757  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.722   2.427   1.760  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.514  -3.799  -2.046  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.352   1.991  -1.552  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.051   0.609  -2.568  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.214   0.552  -1.895  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.874  -1.350  -0.270  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.208   0.393   1.034  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.480   2.282   1.268  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.555   0.468   1.632  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.024   1.203  -0.737  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.126  -2.071  -0.050  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.441  -1.684   1.635  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.151  -1.557   0.780  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.200   2.209   1.650  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.644   3.123   1.215  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.332   3.024   0.008  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   22   22
CONECT    3    4    4
CONECT    4    5   11
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   22
CONECT   13   14   28   29
CONECT   14   15   16   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   36   37
CONECT   21   38
CONECT   22   23
CONECT   23   39   40   41
END

HMDB0003826
     RDKit          3D
6,7-Dimethyl-8-(1-D-ribityl)lumazine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.1280    1.5574    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.7707    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -0.3407    0.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -1.0712   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700   -2.2125   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -2.5987   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.9139   -1.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -2.4978   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.2200   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.3876   -2.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.6369   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.5083   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8750   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.2721   -1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2907   -1.1322   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.6431    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2064    2.0334    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.0027    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2963    0.3756   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.4665    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.8435    1.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.1789    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    2.4350    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.8985    2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8081    0.9508    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    2.4271    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -3.7987   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.9907   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.6088   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    0.5519   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.3497   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.3928    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.2821    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.4676    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    1.2034   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.0709   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.6839    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -1.5570    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.2092    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    3.1226    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.0242    0.0079 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22  2  2  0
 11  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  6
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  1
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6,7-Dimethyl-8-(1'-D-ribityl)lumazine	ChEBI
6,7-Dimethyl-8-(D-ribityl)lumazine	ChEBI
6,7-Dimethyl-8-D-ribityllumazine	ChEBI
6,7-Dimethyl-8-ribityllumazine	ChEBI
DMDRL	ChEBI
RL-6,7-DiMe	ChEBI
6,7-Dimethyl-8-ribityllumazine, 14C-labeled	HMDB
6,7-Dimethyl-8-ribityllumazine, (D)-isomer	HMDB
1-Deoxy-1-(3,4-dihydro-6,7-dimethyl-2,4-dioxo-8(2H)-pteridinyl)-D-ribitol	HMDB
6,7-Dimethyl-8-(1’-D-ribityl)lumazine	HMDB
6,7-Dimethylribityllumazine	HMDB
6,7-Dimethylribolumazine	HMDB
2,4(1H,3H)-Pteridinedione, 6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-, [2S-(2R,3R,4S*)]-	HMDB

Chemical Formula

C₁₃H₁₈N₄O₆

Average Molecular Weight

326.3052

Monoisotopic Molecular Weight

326.122634328

IUPAC Name

6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

Traditional Name

6,7-dimethyl-8-ribityllumazine

CAS Registry Number

2535-20-8

SMILES

CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1

InChI Identifier

InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1

InChI Key

SXDXRJZUAJBNFL-XKSSXDPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Pyrimidone
Pyrazine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Secondary alcohol
Polyol
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pteridines (CHEBI:17601 )

Ontology

Not Available

Ingestion (HMDB: HMDB0003826)

Source

Endogenous

Endogenous (HMDB: HMDB0003826)

Plant

Animal

Animal (HMDB: HMDB0003826)

Microbe

Microbe (HMDB: HMDB0003826)
Escherichia coli (HMDB: HMDB0003826)

Exogenous

Food

Food (HMDB: HMDB0003826)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Riboflavin Metabolism (HMDB: HMDB0003826)
Flavin Biosynthesis (PathBank: SMP0001985)

Riboflavin metabolism (HMDB: HMDB0003826)

Role

Not Available

Physical Properties

State

Solid

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	-3.145	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.23 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	5.97	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79 m³·mol⁻¹	ChemAxon
Polarizability	31.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.415	30932474
DeepCCS	[M-H]-	178.057	30932474
DeepCCS	[M-2H]-	211.803	30932474
DeepCCS	[M+Na]+	187.021	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.3	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	173.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethyl-8-(1-D-ribityl)lumazine	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	3627.2	Standard polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	2270.9	Standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1	3435.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2834.1	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #2	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2836.5	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #3	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2855.5	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #4	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2843.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2967.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	2735.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #10	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2868.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2767.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2752.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2862.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2754.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #6	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2743.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #7	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2853.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #8	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2763.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TMS,isomer #9	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2867.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2723.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #10	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2819.3	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2705.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2809.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2728.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #5	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2832.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #6	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2816.3	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #7	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2712.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #8	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2824.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TMS,isomer #9	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2813.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	2737.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2855.3	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2822.2	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2837.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2839.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	2886.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	3041.0	Standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C(=O)C2=N1	3425.6	Standard polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3080.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #2	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3063.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #3	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3077.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #4	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3078.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,1TBDMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3187.2	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)[NH]C(=O)C2=N1	3202.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #10	CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3310.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3190.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3204.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3311.5	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3160.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #6	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3160.2	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #7	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3298.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #8	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3210.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,2TBDMS,isomer #9	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3306.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3323.2	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #10	CC1=C(C)N(C[C@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3485.6	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3313.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3479.4	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3342.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #5	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3474.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #6	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3488.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #7	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3321.7	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #8	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3449.2	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,3TBDMS,isomer #9	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3441.8	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)[NH]C(=O)C2=N1	3525.3	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #2	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3648.0	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #3	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3635.1	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #4	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3655.5	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,4TBDMS,isomer #5	CC1=C(C)N(C[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3643.9	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3809.5	Semi standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3922.2	Standard non polar	33892256
6,7-Dimethyl-8-(1-D-ribityl)lumazine,5TBDMS,isomer #1	CC1=C(C)N(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C(=O)C2=N1	3787.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdi-9083000000-55d05335ecc8773d02f2	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Positive-QTOF	splash10-0a6r-1059000000-456d791c6c92f427e0bb	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Positive-QTOF	splash10-0a4i-4191000000-a369e70429d996cb453f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Positive-QTOF	splash10-056r-3940000000-8631c507779bd52b9fce	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Negative-QTOF	splash10-007o-5090000000-04425d989e04e22e581b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Negative-QTOF	splash10-0006-9410000000-a9771614889faa09219b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Negative-QTOF	splash10-0006-9400000000-d2188f7f691cd53fb0be	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Positive-QTOF	splash10-004i-0019000000-6a3e2297312b9e0ad05c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Positive-QTOF	splash10-0a6v-0193000000-af0c9caba180ea68c7d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Positive-QTOF	splash10-0596-2950000000-b94c706faa170396061a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 10V, Negative-QTOF	splash10-014i-0092000000-952d1c3b4014cc4b1b58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 20V, Negative-QTOF	splash10-0aba-3290000000-9b6bebb3cf7d4b5f032a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-8-(1-D-ribityl)lumazine 40V, Negative-QTOF	splash10-0006-6920000000-ece0456a5fd52d62d563	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Riboflavin Metabolism

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

DIMETHYL-D-RIBITYL-LUMAZINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168989

PDB ID

Not Available

ChEBI ID

17601

Food Biomarker Ontology

Not Available

VMH ID

DMLZ

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 6,7-Dimethyl-8-(1-D-ribityl)lumazine (HMDB0003826)

MOL for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

3D MOL for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

3D SDF for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

3D-SDF for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

PDB for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

3D PDB for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

SMILES for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

INCHI for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

Structure for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

3D Structure for HMDB0003826 (6,7-Dimethyl-8-(1-D-ribityl)lumazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra