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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:18:38 UTC

Update Date

2019-07-23 07:13:22 UTC

HMDB ID

HMDB0059996

Secondary Accession Numbers

HMDB59996

Metabolite Identification

Common Name

Dihydronaringenin-O-sulphate

Description

Dihydronaringenin-O-sulphate, also known as dihydronaringenin-O-sulfuric acid, belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Dihydronaringenin-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059996
     RDKit          3D
Dihydronaringenin-O-sulphate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.6451    1.1674    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.1327    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.0787    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.9260    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.5478    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4319   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -1.0307   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.2720   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.6938   -2.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.5844   -2.0532 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4161    1.2889   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.2043   -3.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.0353   -1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.1623   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.7372    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.2303    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.4081    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    2.4901   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.5187   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    0.4339   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    0.5189   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.7227    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.8473    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0592    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.3047    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -1.9836    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.1855    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.8823    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.4446   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.7168   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.1024   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    2.1917   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5156    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    3.3564   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    2.4407   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2307    1.3551   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -1.5494    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -2.8538    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 15  5  1  0
 23 16  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
M  END


  Mrv1652304062013132D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -3.5724   -0.4125    0.0000 C   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
   -4.2868    0.8250    0.0000 C   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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059996

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22)

> <INCHI_KEY>
IKBKWHISHDVLNO-UHFFFAOYSA-N

> <FORMULA>
C15H14O8S

> <MOLECULAR_WEIGHT>
354.332

> <EXACT_MASS>
354.040938114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03641982631275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
3.4202271863333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.970994168801275

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1327418911040175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608418822447757

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
83.6991

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059996
     RDKit          3D
Dihydronaringenin-O-sulphate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.6451    1.1674    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.1327    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.0787    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.9260    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.5478    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4319   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -1.0307   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.2720   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.6938   -2.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.5844   -2.0532 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4161    1.2889   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.2043   -3.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.0353   -1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.1623   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.7372    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.2303    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.4081    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    2.4901   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.5187   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    0.4339   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    0.5189   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.7227    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.8473    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0592    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.3047    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -1.9836    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.1855    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.8823    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.4446   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.7168   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.1024   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    2.1917   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5156    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    3.3564   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    2.4407   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2307    1.3551   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -1.5494    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -2.8538    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 15  5  1  0
 23 16  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -4.001 -10.010   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19   12                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0059996
HETATM    1  O1  UNL     1      -0.645   1.167   0.600  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.310   0.133   0.822  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.680  -1.079   1.336  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.751  -0.926   1.636  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.663  -0.548   0.572  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.143  -1.432  -0.383  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.037  -1.031  -1.345  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.499   0.272  -1.406  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.409   0.694  -2.381  1.00  0.00           O  
HETATM   10  S1  UNL     1       6.076   0.584  -2.053  1.00  0.00           S  
HETATM   11  O3  UNL     1       6.416   1.289  -0.769  1.00  0.00           O  
HETATM   12  O4  UNL     1       6.810   1.204  -3.198  1.00  0.00           O  
HETATM   13  O5  UNL     1       6.442  -1.035  -1.859  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.045   1.162  -0.482  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.141   0.737   0.484  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.747   0.230   0.530  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.306   1.408   0.032  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.479   2.490  -0.190  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.648   1.519  -0.240  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.454   0.434  -0.013  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.822   0.519  -0.282  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.896  -0.723   0.477  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.539  -0.847   0.757  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.127  -2.059   1.242  1.00  0.00           O  
HETATM   25  H1  UNL     1      -1.206  -1.305   2.316  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.911  -1.984   0.719  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.890  -0.185   2.484  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.159  -1.882   2.095  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.789  -2.445  -0.340  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.430  -1.717  -2.109  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.183  -1.102  -1.211  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.405   2.192  -0.525  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.861   1.516   1.191  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.855   3.356  -0.550  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.041   2.441  -0.622  1.00  0.00           H  
HETATM   36  H12 UNL     1      -7.231   1.355  -0.638  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.562  -1.549   0.641  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.692  -2.854   1.412  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6    6   15
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   34
CONECT   19   20   20   35
CONECT   20   21   22
CONECT   21   36
CONECT   22   23   23   37
CONECT   23   24
CONECT   24   38
END

HMDB0059996
     RDKit          3D
Dihydronaringenin-O-sulphate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.6451    1.1674    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.1327    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.0787    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.9260    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.5478    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4319   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -1.0307   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.2720   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.6938   -2.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.5844   -2.0532 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4161    1.2889   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.2043   -3.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.0353   -1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.1623   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    0.7372    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.2303    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.4081    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    2.4901   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.5187   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    0.4339   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224    0.5189   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.7227    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.8473    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -2.0592    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.3047    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -1.9836    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.1855    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -1.8823    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.4446   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.7168   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.1024   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    2.1917   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.5156    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    3.3564   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    2.4407   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2307    1.3551   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616   -1.5494    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -2.8538    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 15  5  1  0
 23 16  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydronaringenin-O-sulfate	Generator
Dihydronaringenin-O-sulfuric acid	Generator
Dihydronaringenin-O-sulphuric acid	Generator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonate	Generator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonate	Generator
{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₄O₈S

Average Molecular Weight

354.332

Monoisotopic Molecular Weight

354.040938114

IUPAC Name

{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22)

InChI Key

IKBKWHISHDVLNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Phenylsulfate
Butyrophenone
Acylphloroglucinol derivative
Arylsulfate
Phloroglucinol derivative
Phenylketone
Benzenetriol
Phenoxy compound
Benzoyl
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

Cellular substructure

Membrane (HMDB: HMDB0059996)

Source

Endogenous

Endogenous (HMDB: HMDB0059996)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

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	0.27 g/L	ALOGPS
logP	0.61	ALOGPS
logP	3.42	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.7 m³·mol⁻¹	ChemAxon
Polarizability	33.04 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	181.173	31661259
DarkChem	[M-H]-	177.461	31661259
DeepCCS	[M+H]+	185.303	30932474
DeepCCS	[M-H]-	182.649	30932474
DeepCCS	[M-2H]-	217.828	30932474
DeepCCS	[M+Na]+	194.118	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	176.9	32859911
AllCCS	[M+NH4]+	183.0	32859911
AllCCS	[M+Na]+	183.8	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.2	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.79 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1889.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	171.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	551.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	550.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	935.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	452.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1469.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	450.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	146.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	244.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydronaringenin-O-sulphate	OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1	4991.0	Standard polar	33892256
Dihydronaringenin-O-sulphate	OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1	2666.2	Standard non polar	33892256
Dihydronaringenin-O-sulphate	OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(O)(=O)=O)C=C2)C(O)=C1	3199.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydronaringenin-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O)=C1	3141.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	3133.0	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1	3125.3	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1	3094.3	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C(O)=C1	3057.8	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	3130.2	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3076.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O[Si](C)(C)C)=C1	3108.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3059.4	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3077.6	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3138.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3118.6	Standard non polar	33892256
Dihydronaringenin-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1	3590.4	Standard polar	33892256
Dihydronaringenin-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O)=C1	3410.7	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	3407.5	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1	3382.2	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3633.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1	3591.7	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O)C=C1	3625.9	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3552.7	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3901.8	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3798.1	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3795.9	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4057.2	Semi standard non polar	33892256
Dihydronaringenin-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4049.7	Standard non polar	33892256
Dihydronaringenin-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3819.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydronaringenin-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1931000000-7cfbde85985bacf11d2a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydronaringenin-O-sulphate GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2333490000-af36a402cde99e4247a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydronaringenin-O-sulphate 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 - Dihydronaringenin-O-sulphate 10V, Positive-QTOF	splash10-0a4i-0119000000-105a8fcdd518fc07178a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 20V, Positive-QTOF	splash10-0zfr-0933000000-91c576280ffb07f0ca35	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 40V, Positive-QTOF	splash10-0ufr-3900000000-ad3b580d924d838c452f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 10V, Negative-QTOF	splash10-0udi-0209000000-2d253cd3ca91ab9a8a8c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 20V, Negative-QTOF	splash10-004i-0952000000-2a7b3101afc15f8a2007	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 40V, Negative-QTOF	splash10-0059-3930000000-6a717fa9a498992ac249	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 10V, Positive-QTOF	splash10-0a6r-0179000000-1465eb111678dd0856e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 20V, Positive-QTOF	splash10-0gyk-0950000000-eb5518d6e5302bf817f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 40V, Positive-QTOF	splash10-0udi-1910000000-c85dfd3ff12838bf6947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 10V, Negative-QTOF	splash10-0udi-0109000000-5b7b683ce96007f5e99c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 20V, Negative-QTOF	splash10-0ufr-1709000000-81a719da40402e4a4853	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydronaringenin-O-sulphate 40V, Negative-QTOF	splash10-005d-9721000000-318496c81d0e836fb40e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122231132

PDB ID

Not Available

ChEBI ID

88749

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Dihydronaringenin-O-sulphate (HMDB0059996)

MOL for HMDB0059996 (Dihydronaringenin-O-sulphate)

3D MOL for HMDB0059996 (Dihydronaringenin-O-sulphate)

3D SDF for HMDB0059996 (Dihydronaringenin-O-sulphate)

3D-SDF for HMDB0059996 (Dihydronaringenin-O-sulphate)

PDB for HMDB0059996 (Dihydronaringenin-O-sulphate)

3D PDB for HMDB0059996 (Dihydronaringenin-O-sulphate)

SMILES for HMDB0059996 (Dihydronaringenin-O-sulphate)

INCHI for HMDB0059996 (Dihydronaringenin-O-sulphate)

Structure for HMDB0059996 (Dihydronaringenin-O-sulphate)

3D Structure for HMDB0059996 (Dihydronaringenin-O-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra