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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:22 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0059977

Secondary Accession Numbers

HMDB59977

Metabolite Identification

Common Name

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate

Description

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are fatty acids in which the chain bears an hydroxyl group.

Structure

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

HMDB0059977
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate
 38 38  0  0  0  0  0  0  0  0999 V2000
    1.3310    0.1214    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.5414    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.8926   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.3751   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.1095   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7183   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.4647   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.8569   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.5747    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    1.0531    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.1893    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.7014    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9160    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -2.1627    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.3673   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.9528    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.6282    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.1936    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.5011    0.5834 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2757    0.9079    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -1.2862    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.4801   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5375   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.0100   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.7052   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.8655   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4708   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.6828   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.1920   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    2.5802   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    2.5473    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    1.6063    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.6093    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -2.6677   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -0.9501   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.1206    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.4473    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.3207   -1.3507 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 15  8  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 22 38  1  0
M  END


  Mrv1652304062013112D          

 22 22  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -2.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -1.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476   -2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059977

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)

> <INCHI_KEY>
YDBDCESYCNBVOY-UHFFFAOYSA-N

> <FORMULA>
C12H16O9S

> <MOLECULAR_WEIGHT>
336.315

> <EXACT_MASS>
336.0515028

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.537528213462824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.2258611213609356

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.439718467320809

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9235857426642466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738911472037916

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
72.66259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059977
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate
 38 38  0  0  0  0  0  0  0  0999 V2000
    1.3310    0.1214    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.5414    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.8926   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.3751   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.1095   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7183   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.4647   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.8569   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.5747    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    1.0531    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.1893    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.7014    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9160    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -2.1627    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.3673   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.9528    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.6282    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.1936    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.5011    0.5834 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2757    0.9079    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -1.2862    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.4801   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5375   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.0100   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.7052   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.8655   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4708   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.6828   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.1920   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    2.5802   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    2.5473    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    1.6063    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.6093    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -2.6677   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -0.9501   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.1206    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.4473    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.3207   -1.3507 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 15  8  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 22 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      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.502  -1.375   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.835  -4.455   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.168  -3.685   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0     -13.502  -4.455   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0     -14.836  -3.685   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.502  -5.995   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -14.836  -5.225   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1   15                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   17                                                       
CONECT   14   12                                                            
CONECT   15    6                                                            
CONECT   16    1                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0059977
HETATM    1  O1  UNL     1       1.331   0.121   1.298  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.898  -0.541   0.394  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.283  -0.893  -0.911  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.100  -0.375  -1.091  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.243   1.109  -1.030  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.529   1.718  -2.031  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.694   1.465  -1.315  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.623   0.857  -0.329  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.921   1.575   0.821  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.783   1.053   1.770  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.367  -0.189   1.599  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.228  -0.701   2.555  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.082  -0.916   0.462  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.669  -2.163   0.292  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.216  -0.367  -0.468  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.203  -0.953   0.694  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.811  -0.628   1.936  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.102  -1.194   1.893  1.00  0.00           O  
HETATM   19  S1  UNL     1       5.923  -0.501   0.583  1.00  0.00           S  
HETATM   20  O7  UNL     1       6.276   0.908   1.016  1.00  0.00           O  
HETATM   21  O8  UNL     1       7.163  -1.286   0.302  1.00  0.00           O  
HETATM   22  O9  UNL     1       4.970  -0.480  -0.793  1.00  0.00           O  
HETATM   23  H1  UNL     1       1.966  -0.538  -1.709  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.245  -2.010  -1.046  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.426  -0.705  -2.120  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.812  -0.866  -0.386  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.014   1.471  -0.023  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.532   2.683  -1.822  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.997   1.192  -2.345  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.821   2.580  -1.257  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.473   2.547   0.971  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.014   1.606   2.657  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.649  -1.609   2.420  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.437  -2.668  -0.554  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.004  -0.950  -1.353  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.296  -1.121   2.785  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.911   0.447   2.093  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.137   0.321  -1.351  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    7   27
CONECT    6   28
CONECT    7    8   29   30
CONECT    8    9    9   15
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   13
CONECT   12   33
CONECT   13   14   15   15
CONECT   14   34
CONECT   15   35
CONECT   16   17
CONECT   17   18   36   37
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   38
END

HMDB0059977
     RDKit          3D
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate
 38 38  0  0  0  0  0  0  0  0999 V2000
    1.3310    0.1214    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.5414    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -0.8926   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.3751   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.1095   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7183   -2.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.4647   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    0.8569   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    1.5747    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    1.0531    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -0.1893    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284   -0.7014    2.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9160    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -2.1627    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.3673   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.9528    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.6282    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.1936    1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.5011    0.5834 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2757    0.9079    1.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -1.2862    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -0.4801   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -0.5375   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.0100   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.7052   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.8655   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4708   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    2.6828   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.1920   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    2.5802   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    2.5473    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    1.6063    2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -1.6093    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -2.6677   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -0.9501   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.1206    2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.4473    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    0.3207   -1.3507 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 15  8  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 22 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulfate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulphate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulfuric acid	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphuric acid	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonate	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonate	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₆O₉S

Average Molecular Weight

336.315

Monoisotopic Molecular Weight

336.0515028

IUPAC Name

({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid

Traditional Name

{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)

InChI Key

YDBDCESYCNBVOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22827565)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

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	1.38 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.66 m³·mol⁻¹	ChemAxon
Polarizability	31.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.919	31661259
DarkChem	[M-H]-	171.173	31661259
DeepCCS	[M+H]+	172.937	30932474
DeepCCS	[M-H]-	170.579	30932474
DeepCCS	[M-2H]-	203.554	30932474
DeepCCS	[M+Na]+	179.03	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.6	32859911
AllCCS	[M+NH4]+	175.3	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	171.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate	OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	5713.0	Standard polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate	OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	2270.1	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate	OC(CCC(=O)OCOS(O)(=O)=O)CC1=CC(O)=C(O)C=C1	2933.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	2933.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOS(=O)(=O)O)=CC=C1O	2887.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O)C=C1O	2900.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OCOC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	3007.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C)C=C1O	2868.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C)=CC=C1O	2849.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	2954.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O)C=C1O[Si](C)(C)C	2861.1	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)=CC=C1O	2911.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)C=C1O	2936.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2840.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	2903.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2877.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2915.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2917.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3110.8	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3424.5	Standard polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOS(=O)(=O)O)CC1=CC=C(O)C(O)=C1	3188.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOS(=O)(=O)O)=CC=C1O	3150.0	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O)C=C1O	3172.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCOC(=O)CCC(O)CC1=CC=C(O)C(O)=C1	3250.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O	3373.4	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3343.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3397.5	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3360.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3380.6	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O	3424.3	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3577.9	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	3613.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3564.2	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3584.8	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3794.7	Semi standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4117.0	Standard non polar	33892256
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3609.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1910000000-4a5c09f7b3ee883b2d5e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate GC-MS (3 TMS) - 70eV, Positive	splash10-03di-5839730000-1531d8c1ee9c416206a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-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 - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 10V, Positive-QTOF	splash10-0a6r-1594000000-86a2c9230f55bff07933	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 20V, Positive-QTOF	splash10-08gl-2921000000-6e952fb08ecd821cd0ef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 40V, Positive-QTOF	splash10-05fr-9830000000-5498b34f6193d780b484	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 10V, Negative-QTOF	splash10-052r-1395000000-347ecd10983a6d79f9a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 20V, Negative-QTOF	splash10-0570-2591000000-c3c45a073daac381396f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 40V, Negative-QTOF	splash10-003r-9310000000-c97e753cffdcf5cf2fe6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 10V, Positive-QTOF	splash10-0a4r-1896000000-8b39607bf10b567429c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 20V, Positive-QTOF	splash10-00di-1910000000-84068f333ec1dd914e1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 40V, Positive-QTOF	splash10-05fr-1910000000-3d4972cb505afd7dacc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 10V, Negative-QTOF	splash10-0a70-0194000000-3482d8092902a0849865	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 20V, Negative-QTOF	splash10-0002-9110000000-8b9d7a164b4ad82e5ea8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate 40V, Negative-QTOF	splash10-0002-9500000000-62190f1410c7194d1418	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

124202066

PDB ID

Not Available

ChEBI ID

88681

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 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate (HMDB0059977)

MOL for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D MOL for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D SDF for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D-SDF for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

PDB for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D PDB for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

SMILES for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

INCHI for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

Structure for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D Structure for HMDB0059977 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra