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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:30:23 UTC

Update Date

2021-09-26 22:57:14 UTC

HMDB ID

HMDB0247501

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

Description

7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring. Based on a literature review very few articles have been published on 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7,8-dimethyl-10-[(2r,3r,4s)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 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

  Mrv0541 02241205572D          

 27 29  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.7145    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  2 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0247501
     RDKit          3D
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-...
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.1089    1.5951   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.9793   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.3748   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -0.9794    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -2.3068    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.9408    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -4.2945    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -4.9407    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -4.8540    1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.1584    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -4.8006    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.8143    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.2131    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.8931    0.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.1765    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.0686   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.5386   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.8124    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    2.0831    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.7930   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    1.3338   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    1.4378    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.7980    1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.2695    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.0706    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.7135   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.1612   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.3764   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.6688   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.0922   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.9579   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -5.8903    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.8338    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.6368    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.0544   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.1142   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.3876    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.5516    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.2880   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.3095   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    2.5266    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2964   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    1.3974    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.6842    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    3.6019   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    3.6735    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.3106   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 24  4  2  0
 13  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

  Mrv0541 02241205572D          

 27 29  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.7145    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  2 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

> <INCHI_KEY>
AUNGANRZJHBGPY-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O6

> <MOLECULAR_WEIGHT>
376.3639

> <EXACT_MASS>
376.138284392

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74956980217543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9165402600000004

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.85283377128792

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.969939518005925

> <JCHEM_PKA_STRONGEST_BASIC>
0.7575464260653612

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
96.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247501
     RDKit          3D
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-...
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.1089    1.5951   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.9793   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.3748   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -0.9794    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -2.3068    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.9408    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -4.2945    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -4.9407    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -4.8540    1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.1584    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -4.8006    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.8143    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.2131    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.8931    0.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.1765    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.0686   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.5386   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.8124    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    2.0831    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.7930   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    1.3338   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    1.4378    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.7980    1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.2695    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.0706    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.7135   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.1612   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.3764   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.6688   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.0922   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.9579   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -5.8903    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.8338    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.6368    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.0544   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.1142   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.3876    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.5516    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.2880   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.3095   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    2.5266    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2964   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    1.3974    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.6842    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    3.6019   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    3.6735    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.3106   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 24  4  2  0
 13  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.335  -1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    7   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   14    4   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    2   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0247501
HETATM    1  C1  UNL     1       5.109   1.595  -1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.862   0.979  -0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.853  -0.375  -0.370  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.717  -0.979   0.122  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.809  -2.307   0.347  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.732  -2.941   0.825  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.785  -4.294   1.069  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.817  -4.941   0.853  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.648  -4.854   1.552  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.479  -4.158   1.789  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.461  -4.801   2.237  1.00  0.00           O  
HETATM   12  N3  UNL     1      -0.567  -2.814   1.559  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.519  -2.213   1.085  1.00  0.00           C  
HETATM   14  N4  UNL     1       0.446  -0.893   0.854  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.737  -0.177   1.106  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.716  -0.069  -0.010  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.273   0.539  -1.155  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.865   0.812   0.518  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.392   2.083   0.780  1.00  0.00           O  
HETATM   20  C12 UNL     1      -3.998   0.793  -0.484  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.555   1.334  -1.676  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.226   1.438   0.065  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.555   0.798   1.257  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.536  -0.269   0.374  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.607   1.071   0.092  1.00  0.00           C  
HETATM   26  C16 UNL     1       2.720   1.713  -0.399  1.00  0.00           C  
HETATM   27  C17 UNL     1       2.742   3.161  -0.686  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.151   1.376  -2.254  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.084   2.669  -0.955  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.022   1.092  -0.730  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.764  -0.958  -0.558  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.700  -5.890   1.734  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.514   0.834   1.483  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.337  -0.637   1.967  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.228  -1.054  -0.225  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.874  -0.114  -1.768  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.258   0.388   1.469  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.893   2.552   1.496  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.241  -0.288  -0.652  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.761   2.309  -1.651  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.120   2.527   0.230  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.045   1.296  -0.669  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.462   1.397   2.029  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.743   1.684   0.258  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.715   3.602  -0.674  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.351   3.674   0.072  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.127   3.311  -1.713  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4   31
CONECT    4    5   24   24
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   24
CONECT   15   16   33   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   41   42
CONECT   23   43
CONECT   24   25
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45   46   47
END

HMDB0247501
     RDKit          3D
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-...
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.1089    1.5951   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    0.9793   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.3748   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -0.9794    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -2.3068    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.9408    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -4.2945    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -4.9407    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -4.8540    1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -4.1584    1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -4.8006    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -2.8143    1.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.2131    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.8931    0.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.1765    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.0686   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.5386   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.8124    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    2.0831    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    0.7930   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    1.3338   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    1.4378    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    0.7980    1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.2695    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.0706    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.7135   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.1612   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.3764   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.6688   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.0922   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.9579   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -5.8903    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.8338    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.6368    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279   -1.0544   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.1142   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.3876    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.5516    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.2880   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.3095   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    2.5266    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2964   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    1.3974    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.6842    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    3.6019   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    3.6735    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    3.3106   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  2  1  0
 24  4  2  0
 13  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀N₄O₆

Average Molecular Weight

376.3639

Monoisotopic Molecular Weight

376.138284392

IUPAC Name

7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

Traditional Name

riboflavin

CAS Registry Number

Not Available

SMILES

CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1

InChI Identifier

InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)

InChI Key

AUNGANRZJHBGPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-0.92	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	0.76	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	96.27 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	3	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]+	188.525	30932474
DeepCCS	[M-H]-	186.167	30932474
DeepCCS	[M-2H]-	220.219	30932474
DeepCCS	[M+Na]+	195.446	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione	CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	4260.8	Standard polar	33892256
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione	CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	2235.1	Standard non polar	33892256
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione	CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1	3972.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione,5TMS,isomer #1	CC1=CC2=C(C=C1C)N(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N2	3272.1	Semi standard non polar	33892256
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione,5TMS,isomer #1	CC1=CC2=C(C=C1C)N(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N2	3346.7	Standard non polar	33892256
7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione,5TMS,isomer #1	CC1=CC2=C(C=C1C)N(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)C1=NC(=O)N([Si](C)(C)C)C(=O)C1=N2	3866.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-9014000000-75f046dc3c6cb008690e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-4590000000-65ebc2a9c0243de21f08	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Negative-QTOF	splash10-0a4i-0090000000-228e89f0831046341ddb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Positive-QTOF	splash10-0006-0393000000-5c9fb2b4d0af7e2e2668	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 40V, Positive-QTOF	splash10-00di-0910000000-d721ce34f81da67ed66e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Positive-QTOF	splash10-004i-0029000000-b402395f2584d35e2702	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Negative-QTOF	splash10-0a4i-0091000000-b7a5eb3489046f79a3c6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Positive-QTOF	splash10-0a6r-0029000000-31fc67c7816bf949b60e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Positive-QTOF	splash10-0bt9-4092000000-f920207396523d6161c7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 40V, Positive-QTOF	splash10-08i0-2190000000-5c7245829a963fe81930	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Negative-QTOF	splash10-0089-4059000000-dae5beb30c69dae445bd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Negative-QTOF	splash10-0006-9000000000-2814b267fd321393dc8d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 40V, Negative-QTOF	splash10-0006-9110000000-049ef0fb2924e290fd63	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Positive-QTOF	splash10-004i-0019000000-36a02f36f9b0bb40a26e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Positive-QTOF	splash10-0a6u-0039000000-02eb663be7eaa907ae91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 40V, Positive-QTOF	splash10-00dl-1590000000-128c53243d49f2e30a63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 10V, Negative-QTOF	splash10-056r-0097000000-9acfbfd88065be7cdb0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 20V, Negative-QTOF	splash10-0a4i-3091000000-bd7868031e90967673b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 40V, Negative-QTOF	splash10-0006-9540000000-7c974bb9bf6bdbe91053	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

1043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1072

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 7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione (HMDB0247501)

MOL for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

3D MOL for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

3D SDF for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

3D-SDF for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

PDB for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

3D PDB for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

SMILES for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

INCHI for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

Structure for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

3D Structure for HMDB0247501 (7,8-Dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra