Hmdb loader

Showing metabocard for 4-Allylphenol sulfate (HMDB0170765)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-10-09 16:34:23 UTC
Update Date2022-09-22 17:44:14 UTC
HMDB IDHMDB0170765
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Allylphenol sulfate
Description4-Allylphenol sulfate, also known as chavicol sulfate or chavicol sulfuric acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on 4-Allylphenol sulfate.
Structure
Data?1591300609
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0170765 (4-Allylphenol sulfate)


  Mrv1652306032021572D          

 14 14  0  0  0  0            999 V2000
 9998.5936 9999.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.5653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.466310000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.290810000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1614 9999.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.450010000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.163210000.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878510000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736510000.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307510000.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3075 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0220 9999.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7365 9999.5645    0.0000 C   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 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  9  1  0  0  0  0
  1 12  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0170765 (4-Allylphenol sulfate)

HMDB0170765
     RDKit          3D
4-Allylphenol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5729    1.8377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    0.8733   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.4573    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.6399    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.2340   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.3868   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.9394    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.0908    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.1010   -0.0567 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6579    0.4664   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.4157   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4969    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.3433    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.2060    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.7995   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.6171    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0490   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.2785   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.4403    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.5658   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.8597   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.3284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.0147    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.2736    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0170765 (4-Allylphenol sulfate)


  Mrv1652306032021572D          

 14 14  0  0  0  0            999 V2000
 9998.5936 9999.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.5653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.466310000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.290810000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1614 9999.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.450010000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.163210000.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878510000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736510000.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307510000.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3075 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0220 9999.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7365 9999.5645    0.0000 C   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 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  9  1  0  0  0  0
  1 12  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0170765

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)

> <INCHI_KEY>
KFDHKOFCRYUXLA-UHFFFAOYSA-N

> <FORMULA>
C9H10O4S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.30370112243623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
2.292937881

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8963618921446104

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
52.318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0170765 (4-Allylphenol sulfate)

HMDB0170765
     RDKit          3D
4-Allylphenol sulfate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.5729    1.8377    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    0.8733   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.4573    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.6399    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.2340   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -1.3868   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -0.9394    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -1.0908    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    0.1010   -0.0567 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.6579    0.4664   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966   -0.4157   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215    1.4969    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.3433    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -0.2060    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    2.7995   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.6171    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    1.0490   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.2785   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -0.4403    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.5658   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.8597   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    1.3284    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    0.0147    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.2736    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0170765 (4-Allylphenol sulfate)

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  O   UNK     0    8664.0418665.084   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    8662.7088665.855   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    8661.9378667.187   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.4768667.187   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8661.3688665.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8669.3738668.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.7058667.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8672.0408668.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.0418667.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7088668.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3748667.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3748665.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.7088665.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0418665.854   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7    9                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   14    6                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13    1                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0170765 (4-Allylphenol sulfate)

COMPND    HMDB0170765
HETATM    1  C1  UNL     1       3.573   1.838   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.908   0.873  -0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.670  -0.457   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.195  -0.640   0.215  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.488  -1.234  -0.811  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.880  -1.387  -0.720  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.549  -0.939   0.412  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.907  -1.091   0.504  1.00  0.00           O  
HETATM    9  S1  UNL     1      -3.993   0.101  -0.057  1.00  0.00           S  
HETATM   10  O2  UNL     1      -3.658   0.466  -1.487  1.00  0.00           O  
HETATM   11  O3  UNL     1      -5.397  -0.416  -0.009  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.922   1.497   0.850  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.865  -0.343   1.449  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.502  -0.206   1.326  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.762   2.800  -0.227  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.928   1.617   1.181  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.534   1.049  -1.471  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.138  -1.278  -0.429  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.029  -0.440   1.205  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.059  -1.566  -1.673  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.408  -1.860  -1.546  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.834   1.328   1.828  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.387   0.015   2.351  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.011   0.274   2.173  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5    5   14
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   22
CONECT   13   14   14   23
CONECT   14   24
END
Download

SMILES for HMDB0170765 (4-Allylphenol sulfate)

OS(=O)(=O)OC1=CC=C(CC=C)C=C1
Download

INCHI for HMDB0170765 (4-Allylphenol sulfate)

InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Allylphenyl hydrogen sulfateChEBI
Chavicol sulfateChEBI
p-Allylphenyl hydrogen sulfateChEBI
p-Allylphenyl sulfateChEBI
4-Allylphenyl hydrogen sulfuric acidGenerator
4-Allylphenyl hydrogen sulphateGenerator
4-Allylphenyl hydrogen sulphuric acidGenerator
Chavicol sulfuric acidGenerator
Chavicol sulphateGenerator
Chavicol sulphuric acidGenerator
p-Allylphenyl hydrogen sulfuric acidGenerator
p-Allylphenyl hydrogen sulphateGenerator
p-Allylphenyl hydrogen sulphuric acidGenerator
p-Allylphenyl sulfuric acidGenerator
p-Allylphenyl sulphateGenerator
p-Allylphenyl sulphuric acidGenerator
4-Allylphenol sulfuric acidGenerator
4-Allylphenol sulphateGenerator
4-Allylphenol sulphuric acidGenerator
Chavicol hydrogen sulfuric acidHMDB
Chavicol hydrogen sulphateHMDB
Chavicol hydrogen sulphuric acidHMDB
4-AllylphenolsulfateHMDB
4-AllylphenolsulphateHMDB
4-Allylphenol sulfateChEBI
Chemical FormulaC9H10O4S
Average Molecular Weight214.24
Monoisotopic Molecular Weight214.029979976
IUPAC Name[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
Traditional Name[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid
CAS Registry Number1823179-01-6
SMILES
OS(=O)(=O)OC1=CC=C(CC=C)C=C1
InChI Identifier
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
InChI KeyKFDHKOFCRYUXLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.11ALOGPS
logP2.29ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.32 m³·mol⁻¹ChemAxon
Polarizability20.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.97530932474
DeepCCS[M-H]-139.5830932474
DeepCCS[M-2H]-173.19430932474
DeepCCS[M+Na]+147.91230932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-144.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.06 minutes32390414
Predicted by Siyang on May 30, 202213.7647 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.29 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Allylphenol sulfateOS(=O)(=O)OC1=CC=C(CC=C)C=C12704.9Standard polar33892256
4-Allylphenol sulfateOS(=O)(=O)OC1=CC=C(CC=C)C=C11617.7Standard non polar33892256
4-Allylphenol sulfateOS(=O)(=O)OC1=CC=C(CC=C)C=C11740.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Allylphenol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11758.3Semi standard non polar33892256
4-Allylphenol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11765.7Standard non polar33892256
4-Allylphenol sulfate,1TMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12508.6Standard polar33892256
4-Allylphenol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12013.8Semi standard non polar33892256
4-Allylphenol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12016.4Standard non polar33892256
4-Allylphenol sulfate,1TBDMS,isomer #1C=CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12587.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Allylphenol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-129b8416aca9f5d16c6a2018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Allylphenol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Allylphenol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Positive-QTOFsplash10-014i-0490000000-f17fa2140439c2dbe68d2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Positive-QTOFsplash10-014s-1910000000-af03a1a539388ea031e82018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Positive-QTOFsplash10-0j4u-9400000000-22770cf4e3fc5731637c2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Negative-QTOFsplash10-03di-0190000000-b234ed69ba248360dcb02018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Negative-QTOFsplash10-001i-0920000000-b15f6c5a847cfc9dba052018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Negative-QTOFsplash10-001i-3900000000-0110df733c9fbd963e092018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Positive-QTOFsplash10-014i-0190000000-6b726a3d279b0b1c58b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Positive-QTOFsplash10-014i-6910000000-1773afcc627c54a527dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Positive-QTOFsplash10-016r-9300000000-446a31780b3861cb95c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 10V, Negative-QTOFsplash10-03di-0090000000-89e8ea66f7a2531ed0812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 20V, Negative-QTOFsplash10-03di-3090000000-e43cb2a90ce51c97c2192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Allylphenol sulfate 40V, Negative-QTOFsplash10-00ls-9000000000-f25eddd5f8e4562b37bf2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58170353
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66633409
PDB IDNot Available
ChEBI ID133096
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Nieman DC, Gillitt ND, Sha W, Meaney MP, John C, Pappan KL, Kinchen JM: Metabolomics-Based Analysis of Banana and Pear Ingestion on Exercise Performance and Recovery. J Proteome Res. 2015 Dec 4;14(12):5367-77. doi: 10.1021/acs.jproteome.5b00909. Epub 2015 Nov 23. [PubMed:26561314 ]