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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:47 UTC

Update Date

2021-09-14 15:46:31 UTC

HMDB ID

HMDB0060029

Secondary Accession Numbers

HMDB60029

Metabolite Identification

Common Name

5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate

Description

5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Structure

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

HMDB0060029
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8069    2.5269   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    1.7953   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    0.2967   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.0521   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.0613   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.5946    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.5703    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0809    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0449    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.6763    3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -1.3430    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -2.3009    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.6955    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.0336   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.4415   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -0.9948   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.7363   -1.0534 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4351   -1.7672   -1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -0.7877    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.7793   -1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    0.2621   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.1392   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.0885   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.0639   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.3441    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.9852   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.7009   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.0313    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.4058   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1819    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.3831    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.5416    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.6551   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.6734   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.4832   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.7580   -1.1164 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 13 21  2  0
  5 22  1  0
 22  2  1  0
 21  7  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
  6 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  1  0
M  END


  Mrv1652304062013162D          

 22 23  0  0  0  0            999 V2000
   -4.1545   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834   -3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1229   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624   -2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -3.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.8029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 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>
HMDB0060029

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)

> <INCHI_KEY>
KDFRMSXAKYPTNJ-UHFFFAOYSA-N

> <FORMULA>
C12H14O9S

> <MOLECULAR_WEIGHT>
334.299

> <EXACT_MASS>
334.035852736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22279822174403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.9326354873333331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.428075120569327

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2630812162194376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.052919308197139

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
70.86449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060029
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8069    2.5269   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    1.7953   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    0.2967   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.0521   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.0613   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.5946    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.5703    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0809    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0449    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.6763    3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -1.3430    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -2.3009    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.6955    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.0336   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.4415   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -0.9948   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.7363   -1.0534 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4351   -1.7672   -1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -0.7877    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.7793   -1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    0.2621   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.1392   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.0885   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.0639   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.3441    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.9852   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.7009   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.0313    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.4058   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1819    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.3831    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.5416    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.6551   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.6734   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.4832   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.7580   -1.1164 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 13 21  2  0
  5 22  1  0
 22  2  1  0
 21  7  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
  6 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  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      -7.755  -3.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.089  -4.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.089  -5.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.755  -6.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.421  -5.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.421  -4.455   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.755  -2.145   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.422  -6.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.756  -5.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.526  -3.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.772  -4.530   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.296  -5.995   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -11.280  -4.530   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -15.236  -4.055   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.088  -6.765   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.088  -3.685   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.421  -1.375   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.191  -0.041   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -7.191   1.499   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      -8.525   2.269   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.858   2.269   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.191   3.039   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    1    5   16                                                  
CONECT    7    1   17                                                       
CONECT    8    3    9                                                       
CONECT    9    8   12   13                                                  
CONECT   10   11   13                                                       
CONECT   11   10   12   14                                                  
CONECT   12    9   11                                                       
CONECT   13    9   10                                                       
CONECT   14   11                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7   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   46    0
END

COMPND    HMDB0060029
HETATM    1  O1  UNL     1      -5.807   2.527  -0.826  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.789   1.795  -0.926  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.815   0.297  -0.856  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.486   0.052  -0.128  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.605   1.061  -0.797  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.511   1.595   0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.583   0.570   0.573  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.821  -0.081   1.766  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.070  -1.045   2.212  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.198  -1.676   3.410  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.195  -1.343   1.445  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.062  -2.301   1.907  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.437  -0.695   0.251  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.567  -1.034  -0.463  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.919  -0.441  -1.693  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.102  -0.995  -2.153  1.00  0.00           O  
HETATM   17  S1  UNL     1       5.344  -0.736  -1.053  1.00  0.00           S  
HETATM   18  O6  UNL     1       6.435  -1.767  -1.188  1.00  0.00           O  
HETATM   19  O7  UNL     1       4.860  -0.788   0.358  1.00  0.00           O  
HETATM   20  O8  UNL     1       6.003   0.779  -1.335  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.544   0.262  -0.182  1.00  0.00           C  
HETATM   22  O9  UNL     1      -3.476   2.139  -1.112  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.669  -0.089  -0.307  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.723  -0.064  -1.886  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.639   0.344   0.925  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.208  -0.985  -0.290  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.208   0.701  -1.777  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.019   2.031   0.987  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.987   2.406  -0.430  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.694   0.182   2.317  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.421  -2.383   3.772  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.887  -2.542   1.376  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.954   0.655  -1.626  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.132  -0.673  -2.464  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.559   1.483  -0.770  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.748   0.758  -1.116  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   22   27
CONECT    6    7   28   29
CONECT    7    8    8   21
CONECT    8    9   30
CONECT    9   10   11   11
CONECT   10   31
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   21   21
CONECT   14   15
CONECT   15   16   33   34
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   35
CONECT   21   36
END

HMDB0060029
     RDKit          3D
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -5.8069    2.5269   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    1.7953   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    0.2967   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.0521   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.0613   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    1.5946    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    0.5703    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0809    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.0449    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.6763    3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -1.3430    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -2.3009    1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.6955    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.0336   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.4415   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -0.9948   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.7363   -1.0534 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4351   -1.7672   -1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -0.7877    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    0.7793   -1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    0.2621   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.1392   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.0885   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.0639   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.3441    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.9852   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079    0.7009   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.0313    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.4058   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.1819    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.3831    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -2.5416    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.6551   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -0.6734   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    1.4832   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.7580   -1.1164 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 13 21  2  0
  5 22  1  0
 22  2  1  0
 21  7  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
  6 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfate	Generator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulfuric acid	Generator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphate	Generator
5-(3',4',5'-Trihydroxyphenyl)-g-valerolactone-O-methyl-O-sulphuric acid	Generator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfate	Generator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulfuric acid	Generator
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphuric acid	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfate	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulfuric acid	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphate	Generator
5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone-O-methyl-O-sulphuric acid	Generator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonate	Generator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonate	Generator
({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₄O₉S

Average Molecular Weight

334.299

Monoisotopic Molecular Weight

334.035852736

IUPAC Name

({2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}methoxy)sulfonic acid

Traditional Name

2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O

InChI Identifier

InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)

InChI Key

KDFRMSXAKYPTNJ-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

Phenoxy compound
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.91 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	0.93	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.86 m³·mol⁻¹	ChemAxon
Polarizability	30.22 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]+	177.365	31661259
DarkChem	[M-H]-	173.108	31661259
DeepCCS	[M+H]+	168.874	30932474
DeepCCS	[M-H]-	166.516	30932474
DeepCCS	[M-2H]-	200.764	30932474
DeepCCS	[M+Na]+	177.054	30932474
AllCCS	[M+H]+	173.0	32859911
AllCCS	[M+H-H2O]+	169.8	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.8	32859911
AllCCS	[M-H]-	169.4	32859911
AllCCS	[M+Na-2H]-	169.4	32859911
AllCCS	[M+HCOO]-	169.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate	OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O	5032.8	Standard polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate	OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O	2586.5	Standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate	OC1=CC(CC2CCC(=O)O2)=CC(OCOS(O)(=O)=O)=C1O	3020.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O)=C1O	2841.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OCOS(=O)(=O)O	2843.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OCOC1=CC(CC2CCC(=O)O2)=CC(O)=C1O	2886.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O)=C1O[Si](C)(C)C	2857.4	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C)=C1O	2922.8	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OCOS(=O)(=O)O[Si](C)(C)C	2923.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2963.2	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	3052.0	Standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	3720.2	Standard polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O)=C1O	3126.3	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OCOS(=O)(=O)O	3100.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OCOC1=CC(CC2CCC(=O)O2)=CC(O)=C1O	3144.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O)=C1O[Si](C)(C)C(C)(C)C	3351.1	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O	3416.7	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CC2CCC(=O)O2)C=C1OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C	3400.0	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3620.9	Semi standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3882.0	Standard non polar	33892256
5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(=O)O2)=CC(OCOS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3810.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tm-6980000000-594bc2afb1e46fdd0d78	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate GC-MS (2 TMS) - 70eV, Positive	splash10-0n90-5105900000-0c3cff0195dfbff31641	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-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 - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 10V, Positive-QTOF	splash10-004r-1394000000-1be70d3704adafc2fe12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 20V, Positive-QTOF	splash10-03di-4973000000-40455c0d1a5ffbee9219	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 40V, Positive-QTOF	splash10-01p9-1900000000-1a758f67558aac7c277f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 10V, Negative-QTOF	splash10-001i-2179000000-5b8b8eeb1028107722e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 20V, Negative-QTOF	splash10-00ej-4292000000-68e1792a43fb01893493	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate 40V, Negative-QTOF	splash10-0036-9310000000-721a1f2c409ec8d48f86	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

124202100

PDB ID

Not Available

ChEBI ID

89551

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 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate (HMDB0060029)

MOL for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

3D MOL for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

3D SDF for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

3D-SDF for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

PDB for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

3D PDB for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

SMILES for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

INCHI for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

Structure for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

3D Structure for HMDB0060029 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra