NP-MRD: Showing NP-Card for Riboflavin reduced (NP0136739)

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Record Information

Version

2.0

Created at

2022-05-12 15:22:16 UTC

Updated at

2022-05-12 15:22:16 UTC

NP-MRD ID

NP0136739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Riboflavin reduced

Description

Riboflavin reduced, also known as reduced riboflavin, belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione). Riboflavin reduced is an intermediate in the metabolism of Porphyrin and chlorophyll. Riboflavin reduced is an extremely weak basic (essentially neutral) compound (based on its pKa). Riboflavin reduced exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Untitled Document-1
  Mrv1652304202019272D          

 25 27  0  0  0  0            999 V2000
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 20 25  1  6  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
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   -0.9000    3.5121    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.2201    0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    1.2939    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.0191    0.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.4093    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.5840   -0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9145    0.5816   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.9869   -0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0455   -1.2346   -1.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    0.0509    0.1741 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3041    1.2303   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.5504    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.3535    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -0.9105    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1335   -2.7549    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -1.4192   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.4990    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    0.8051    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.7212    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    3.0592    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    3.5117    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    3.9223    0.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.2660    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    0.4385    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.3758   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.3759   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -1.9390    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -1.9904   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.2846    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    2.0134    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.5129    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -0.7711   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.3490    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -2.5797    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -4.2418    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.4927   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -1.1147   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    4.9471    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 20 15  1  0
  4 22  1  0
 14 36  1  0
 13 34  1  0
 13 35  1  0
 11 32  1  1
 12 33  1  0
  9 30  1  1
 10 31  1  0
  7 28  1  6
  8 29  1  0
  6 26  1  0
  6 27  1  0
 16 37  1  0
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 18 39  1  0
 19 40  1  0
 25 41  1  0
M  END

Untitled Document-1
  Mrv1652304202019272D          

 25 27  0  0  0  0            999 V2000
   -2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
 20 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0136739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1

> <INCHI_KEY>
ATANIONNQLTUND-CKYFFXLPSA-N

> <FORMULA>
C15H16N4O6

> <MOLECULAR_WEIGHT>
348.3107

> <EXACT_MASS>
348.106984264

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23818558641372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.9433830386666664

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852833325035373

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.969939673882121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788041843122

> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998

> <JCHEM_REFRACTIVITY>
86.18599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-benzo[g]pteridine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.668  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.667  -4.235   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.667  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.667  -1.155   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.334  -3.465   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.001  -1.155   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       2.001  -5.775   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.001   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.334   3.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.334   5.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.668   5.775   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.334   0.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.667   3.465   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.668   2.695   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    5   17                                                  
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9                                                       
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
4a,5-Dihydroriboflavin	HMDB
4a,5-Dihydroriboflavine	HMDB
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine	HMDB
7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4ah)-dione	HMDB
Reduced riboflavin	HMDB

Chemical Formula

C₁₅H₁₆N₄O₆

Average Mass

348.3107 Da

Monoisotopic Mass

348.10698 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12

InChI Identifier

InChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1

InChI Key

ATANIONNQLTUND-CKYFFXLPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Alloxazines and isoalloxazines

Alternative Parents

Substituents

Isoalloxazine
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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.97	ChemAxon
pKa (Strongest Basic)	-3	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	86.19 m³·mol⁻¹	ChemAxon
Polarizability	33.24 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

External Links

HMDB ID

HMDB0001557

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022688

KNApSAcK ID

Not Available

Chemspider ID

17216138

KEGG Compound ID

C01007

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6322

PubChem Compound

22833571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Riboflavin reduced (NP0136739)

MOL for NP0136739 (Riboflavin reduced)

3D MOL for NP0136739 (Riboflavin reduced)

3D SDF for NP0136739 (Riboflavin reduced)

3D-SDF for NP0136739 (Riboflavin reduced)

PDB for NP0136739 (Riboflavin reduced)

3D PDB for NP0136739 (Riboflavin reduced)

SMILES for NP0136739 (Riboflavin reduced)

INCHI for NP0136739 (Riboflavin reduced)

Structure for NP0136739 (Riboflavin reduced)

3D Structure for NP0136739 (Riboflavin reduced)