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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:21 UTC

Update Date

2021-09-14 15:00:47 UTC

HMDB ID

HMDB0013885

Secondary Accession Numbers

HMDB13885

Metabolite Identification

Common Name

R-8-Hydroxywarfarin

Description

R-8-Hydroxywarfarin belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position. Based on a literature review very few articles have been published on R-8-Hydroxywarfarin.

Structure

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

HMDB0013885
     RDKit          3D
R-8-Hydroxywarfarin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.4745   -3.5367   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.4637   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6554   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -1.0924   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.2290   -0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0037    1.1026   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.7388   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.9814   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    3.6222   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.9736    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    1.7331    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.1830    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0993   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.3536   -2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.1269   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.1017    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.0571    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.2377   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.2956    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.5831    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.6336    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.3949    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.4343    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.7011    2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.9643   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -3.0560   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -4.3661   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -1.2946   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.6776   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.7006    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.2713   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510    3.4166   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    4.5847   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.4908    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.2706    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.1006   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4164   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -0.2668    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7725    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.8591    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  6  1  0
 23 12  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

  Mrv0541 06191310262D          

 25 27  0  0  1  0            999 V2000
    9.4038   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038   -4.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -4.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -4.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6895   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -4.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038   -4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605   -5.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1185   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558   -4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605   -6.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6035   -3.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6035   -2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -3.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8463   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  1  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013885

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21,23H,10H2,1H3/t14-/m1/s1

> <INCHI_KEY>
RCTGERXIFCOAHF-CQSZACIVSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.3273

> <EXACT_MASS>
324.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94236970951284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.2167914509999997

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.617681987644922

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.736342237809857

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1768874789201424

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
97.96670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013885
     RDKit          3D
R-8-Hydroxywarfarin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.4745   -3.5367   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.4637   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6554   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -1.0924   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.2290   -0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0037    1.1026   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.7388   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.9814   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    3.6222   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.9736    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    1.7331    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.1830    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0993   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.3536   -2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.1269   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.1017    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.0571    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.2377   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.2956    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.5831    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.6336    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.3949    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.4343    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.7011    2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.9643   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -3.0560   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -4.3661   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -1.2946   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.6776   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.7006    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.2713   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510    3.4166   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    4.5847   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.4908    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.2706    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.1006   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4164   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -0.2668    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7725    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.8591    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  6  1  0
 23 12  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      17.554  -4.467   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.887  -4.467   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      17.554  -9.087   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.219  -9.087   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.887  -7.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.220  -6.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.887  -9.087   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.553  -6.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.554  -7.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.220  -5.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.888  -6.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.553  -9.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.219  -7.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.553  -5.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.888  -5.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.264  -7.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.886  -6.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.219  -4.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.553 -11.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.264  -4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.886  -5.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.660  -6.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.660  -5.205   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      14.117  -6.213   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      20.246  -2.874   0.000  0.00  0.00           O+0
CONECT    1   10   15                                                       
CONECT    2   10                                                            
CONECT    3    9                                                            
CONECT    4   12                                                            
CONECT    5    6    7    8   24                                             
CONECT    6    5    9   10                                                  
CONECT    7    5   12                                                       
CONECT    8    5   13   14                                                  
CONECT    9    3    6   11                                                  
CONECT   10    1    2    6                                                  
CONECT   11    9   15   16                                                  
CONECT   12    4    7   19                                                  
CONECT   13    8   17                                                       
CONECT   14    8   18                                                       
CONECT   15    1   11   20                                                  
CONECT   16   11   22                                                       
CONECT   17   13   21                                                       
CONECT   18   14   21                                                       
CONECT   19   12                                                            
CONECT   20   15   23   25                                                  
CONECT   21   17   18                                                       
CONECT   22   16   23                                                       
CONECT   23   20   22                                                       
CONECT   24    5                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0013885
HETATM    1  C1  UNL     1      -1.475  -3.537  -2.029  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.204  -2.464  -1.061  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.448  -2.655  -0.137  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.835  -1.092  -1.156  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.363  -0.229  -0.025  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.004   1.103  -0.148  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.329   1.739  -1.299  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.924   2.981  -1.306  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.209   3.622  -0.107  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.877   2.974   1.085  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.283   1.733   1.082  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.099  -0.183   0.127  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.959   0.099  -0.909  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.440   0.354  -2.176  1.00  0.00           O  
HETATM   15  O3  UNL     1       2.230   0.127  -0.704  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.787  -0.102   0.459  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.167  -0.057   0.617  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.938   0.238  -0.500  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.764  -0.296   1.834  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.946  -0.583   2.905  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.564  -0.634   2.773  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.988  -0.395   1.560  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.621  -0.434   1.382  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.136  -0.701   2.375  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.478  -3.964  -2.343  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.946  -3.056  -2.929  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.065  -4.366  -1.629  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.927  -1.295  -1.004  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.736  -0.678  -2.156  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.786  -0.701   0.899  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.123   1.271  -2.245  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.151   3.417  -2.269  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.673   4.585  -0.105  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.106   3.491   2.026  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.045   1.271   2.030  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.883  -0.101  -2.984  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.559   0.416  -1.400  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.847  -0.267   1.983  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.401  -0.772   3.868  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.927  -0.859   3.618  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28   29
CONECT    5    6   12   30
CONECT    6    7    7   11
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   36
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23
CONECT   23   24   24
END

HMDB0013885
     RDKit          3D
R-8-Hydroxywarfarin
 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.4745   -3.5367   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.4637   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6554   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   -1.0924   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.2290   -0.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0037    1.1026   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    1.7388   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    2.9814   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    3.6222   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    2.9736    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    1.7331    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.1830    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.0993   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    0.3536   -2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.1269   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.1017    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.0571    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.2377   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.2956    1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.5831    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -0.6336    2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.3949    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.4343    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.7011    2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -3.9643   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -3.0560   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -4.3661   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -1.2946   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357   -0.6776   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.7006    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.2713   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510    3.4166   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    4.5847   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.4908    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.2706    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.1006   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    0.4164   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -0.2668    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7725    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.8591    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 11  6  1  0
 23 12  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₅

Average Molecular Weight

324.3273

Monoisotopic Molecular Weight

324.099773622

IUPAC Name

2,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-4H-chromen-4-one

Traditional Name

2,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O

InChI Identifier

InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21,23H,10H2,1H3/t14-/m1/s1

InChI Key

RCTGERXIFCOAHF-CQSZACIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavones

Direct Parent

Homoisoflavones

Alternative Parents

Substituents

Homoisoflavone
Chromone
Coumarin
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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: 21059682)

Organ

Liver (HMDB: HMDB0013885)
Kidney (HMDB: HMDB0013885)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013885)

Source

Endogenous

Endogenous (HMDB: HMDB0013885)

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
Water Solubility	0.054 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.22	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.97 m³·mol⁻¹	ChemAxon
Polarizability	32.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	171.328	30932474
DeepCCS	[M-H]-	168.97	30932474
DeepCCS	[M-2H]-	202.705	30932474
DeepCCS	[M+Na]+	177.92	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	177.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
R-8-Hydroxywarfarin	[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O	4101.2	Standard polar	33892256
R-8-Hydroxywarfarin	[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O	2789.1	Standard non polar	33892256
R-8-Hydroxywarfarin	[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O	2895.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
R-8-Hydroxywarfarin,1TMS,isomer #1	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O)C=CC=C2C1=O	2798.3	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TMS,isomer #2	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O	2753.9	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TMS,isomer #3	CC(=C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C	2871.7	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TMS,isomer #4	C=C(C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C	2816.2	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TMS,isomer #1	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O	2820.6	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TMS,isomer #2	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C	2896.0	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TMS,isomer #3	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C	2849.0	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TMS,isomer #4	CC(=C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2862.4	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TMS,isomer #5	C=C(C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2830.6	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2927.2	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2964.0	Standard non polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	3215.0	Standard polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2875.1	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	2809.4	Standard non polar	33892256
R-8-Hydroxywarfarin,3TMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C)OC2=C(O[Si](C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C	3215.0	Standard polar	33892256
R-8-Hydroxywarfarin,1TBDMS,isomer #1	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O)C=CC=C2C1=O	3036.3	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TBDMS,isomer #2	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O	3010.1	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TBDMS,isomer #3	CC(=C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3164.5	Semi standard non polar	33892256
R-8-Hydroxywarfarin,1TBDMS,isomer #4	C=C(C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3103.3	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TBDMS,isomer #1	CC(=O)C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O	3232.6	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TBDMS,isomer #2	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3366.1	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TBDMS,isomer #3	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3272.5	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TBDMS,isomer #4	CC(=C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3382.5	Semi standard non polar	33892256
R-8-Hydroxywarfarin,2TBDMS,isomer #5	C=C(C[C@H](C1=CC=CC=C1)C1=C(O)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3314.5	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3536.7	Standard non polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #1	CC(=C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3476.8	Standard polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3449.0	Semi standard non polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3351.9	Standard non polar	33892256
R-8-Hydroxywarfarin,3TBDMS,isomer #2	C=C(C[C@H](C1=CC=CC=C1)C1=C(O[Si](C)(C)C(C)(C)C)OC2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C1=O)O[Si](C)(C)C(C)(C)C	3489.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - R-8-Hydroxywarfarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6491000000-b6f5aeec04094c4b648d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - R-8-Hydroxywarfarin GC-MS (2 TMS) - 70eV, Positive	splash10-0zp0-5739600000-e79850d9913a6f6981d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - R-8-Hydroxywarfarin 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 - R-8-Hydroxywarfarin 10V, Positive-QTOF	splash10-056r-0019000000-d391f03aec2f8f2a5a4b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 20V, Positive-QTOF	splash10-0a6r-0279000000-0c8019beced3b499ee5f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 40V, Positive-QTOF	splash10-000i-2591000000-77684afe4bf312bc504a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 10V, Negative-QTOF	splash10-00di-0129000000-c4ee1135e32aef930f7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 20V, Negative-QTOF	splash10-00b9-3698000000-bd050eeb6772be08fdce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 40V, Negative-QTOF	splash10-06vl-7390000000-6fdb371351f1e0a094ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 10V, Positive-QTOF	splash10-004i-0927000000-372b2731874aa45bda78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 20V, Positive-QTOF	splash10-004i-0931000000-fd626af93a30b729e766	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 40V, Positive-QTOF	splash10-0kbr-2920000000-1ada56ec32ca35b97984	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 10V, Negative-QTOF	splash10-00di-0209000000-9d497e364f42c56f3d47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 20V, Negative-QTOF	splash10-00b9-2964000000-24a3c0470a75c738b5c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - R-8-Hydroxywarfarin 40V, Negative-QTOF	splash10-0a6u-7951000000-37eb7a0d0bb9e439607b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

30776723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13427222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

R-8-Hydroxywarfarin → 3,4,5-trihydroxy-6-({2-hydroxy-4-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-4H-chromen-8-yl}oxy)oxane-2-carboxylic acid	details
R-8-Hydroxywarfarin → 3,4,5-trihydroxy-6-({8-hydroxy-4-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-4H-chromen-2-yl}oxy)oxane-2-carboxylic acid	details

Showing metabocard for R-8-Hydroxywarfarin (HMDB0013885)

MOL for HMDB0013885 (R-8-Hydroxywarfarin)

3D MOL for HMDB0013885 (R-8-Hydroxywarfarin)

3D SDF for HMDB0013885 (R-8-Hydroxywarfarin)

3D-SDF for HMDB0013885 (R-8-Hydroxywarfarin)

PDB for HMDB0013885 (R-8-Hydroxywarfarin)

3D PDB for HMDB0013885 (R-8-Hydroxywarfarin)

SMILES for HMDB0013885 (R-8-Hydroxywarfarin)

INCHI for HMDB0013885 (R-8-Hydroxywarfarin)

Structure for HMDB0013885 (R-8-Hydroxywarfarin)

3D Structure for HMDB0013885 (R-8-Hydroxywarfarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions