Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:25:00 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240528

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Homovanillyl alcohol sulfate

Description

Homovanillyl alcohol sulfate 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 very few articles have been published on Homovanillyl alcohol sulfate.

Structure

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

HMDB0240528
     RDKit          3D
Homovanillyl alcohol sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0513   -2.8701    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.8821    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9379   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.9526   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.0089   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.0054   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.8748    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    0.9068    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.9720   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.9964   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.0496   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.0915   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.9565   -0.1136 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1597    1.1082   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.1551    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    2.4281    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -3.5662    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.4398    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -3.4144    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.6958    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.0473   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.4238   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.8918    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.5277    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.0610    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.7074   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.7767   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    2.8823   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 16 28  1  0
M  END

HMDB0240528
     RDKit          3D
Homovanillyl alcohol sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0513   -2.8701    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.8821    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9379   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.9526   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.0089   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.0054   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.8748    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    0.9068    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.9720   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.9964   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.0496   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.0915   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.9565   -0.1136 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1597    1.1082   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.1551    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    2.4281    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -3.5662    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.4398    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -3.4144    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.6958    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.0473   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.4238   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.8918    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.5277    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.0610    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.7074   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.7767   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    2.8823   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    7    9                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    9   15                                                  
CONECT    9    6    8   14                                                  
CONECT   10    5                                                            
CONECT   11   16                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14    1    9                                                       
CONECT   15    8   16                                                       
CONECT   16   11   12   13   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0240528
HETATM    1  C1  UNL     1      -1.051  -2.870   1.267  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.666  -1.882   0.467  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.870  -0.938  -0.160  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.498  -0.953  -0.015  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.268  -0.009  -0.644  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.763   0.005  -0.506  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.084   0.875   0.681  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.458   0.907   0.833  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.707   0.972  -1.433  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.654   0.996  -1.585  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.427   0.050  -0.953  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.807   0.092  -1.121  1.00  0.00           O  
HETATM   13  S1  UNL     1      -3.844   0.956  -0.114  1.00  0.00           S  
HETATM   14  O4  UNL     1      -5.160   1.108  -0.821  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.120   0.155   1.139  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.220   2.428   0.368  1.00  0.00           O  
HETATM   17  H1  UNL     1      -0.529  -3.566   0.564  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.312  -2.440   1.958  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.852  -3.414   1.830  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.007  -1.696   0.591  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.062  -1.047  -0.353  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.176   0.424  -1.427  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.673   1.892   0.479  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.615   0.528   1.608  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.634   1.061   1.805  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.361   1.707  -1.918  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.095   1.777  -2.212  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.700   2.882  -0.328  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   20
CONECT    5    6    9    9
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   28
END

HMDB0240528
     RDKit          3D
Homovanillyl alcohol sulfate
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.0513   -2.8701    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.8821    0.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9379   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.9526   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.0089   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.0054   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.8748    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    0.9068    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.9720   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.9964   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.0496   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.0915   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.9565   -0.1136 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1597    1.1082   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.1551    1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    2.4281    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -3.5662    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -2.4398    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524   -3.4144    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.6958    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.0473   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.4238   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.8918    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.5277    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.0610    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.7074   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.7767   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    2.8823   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 11  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Homovanillyl alcohol sulfuric acid	Generator
Homovanillyl alcohol sulphate	Generator
Homovanillyl alcohol sulphuric acid	Generator

Chemical Formula

C₉H₁₂O₆S

Average Molecular Weight

248.25

Monoisotopic Molecular Weight

248.03545928

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1

InChI Identifier

InChI=1S/C9H12O6S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6,10H,4-5H2,1H3,(H,11,12,13)

InChI Key

LWTDOJAWTHMBFG-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Tyrosol derivative
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240528)

Food

Fat and oil

Olive oil (HMDB: HMDB0240528)

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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.163	30932474
DeepCCS	[M-H]-	153.805	30932474
DeepCCS	[M-2H]-	186.757	30932474
DeepCCS	[M+Na]+	162.256	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.19 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4862 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	805.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	263.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	74.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	41.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	248.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	311.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	394.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1038.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	561.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	283.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	282.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homovanillyl alcohol sulfate	COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1	3712.1	Standard polar	33892256
Homovanillyl alcohol sulfate	COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1	1919.9	Standard non polar	33892256
Homovanillyl alcohol sulfate	COC1=C(OS(O)(=O)=O)C=CC(CCO)=C1	2108.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homovanillyl alcohol sulfate,1TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2124.0	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,1TMS,isomer #2	COC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2087.9	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,2TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2076.2	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,2TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2234.0	Standard non polar	33892256
Homovanillyl alcohol sulfate,2TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2832.3	Standard polar	33892256
Homovanillyl alcohol sulfate,1TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2375.5	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,1TBDMS,isomer #2	COC1=CC(CCO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2329.1	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,2TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2574.2	Semi standard non polar	33892256
Homovanillyl alcohol sulfate,2TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2755.5	Standard non polar	33892256
Homovanillyl alcohol sulfate,2TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2933.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillyl alcohol sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillyl alcohol sulfate 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 - Homovanillyl alcohol sulfate 10V, Positive-QTOF	splash10-0002-0090000000-f7465274457638681045	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol sulfate 20V, Positive-QTOF	splash10-0f79-0910000000-859d9861aa71146ac9db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol sulfate 40V, Positive-QTOF	splash10-000i-2900000000-a3dc41c00ffe0c9074ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol sulfate 10V, Negative-QTOF	splash10-014j-0190000000-a635ab4db418962bcf1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol sulfate 20V, Negative-QTOF	splash10-0002-8090000000-d5f806fb3bfe1a0dc856	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillyl alcohol sulfate 40V, Negative-QTOF	splash10-0002-9020000000-d6f3ef28e933d17a9dc6	2021-09-22	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
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093721

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

102599558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Homovanillyl alcohol sulfate (HMDB0240528)

MOL for HMDB0240528 (Homovanillyl alcohol sulfate)

3D MOL for HMDB0240528 (Homovanillyl alcohol sulfate)

3D SDF for HMDB0240528 (Homovanillyl alcohol sulfate)

3D-SDF for HMDB0240528 (Homovanillyl alcohol sulfate)

PDB for HMDB0240528 (Homovanillyl alcohol sulfate)

3D PDB for HMDB0240528 (Homovanillyl alcohol sulfate)

SMILES for HMDB0240528 (Homovanillyl alcohol sulfate)

INCHI for HMDB0240528 (Homovanillyl alcohol sulfate)

Structure for HMDB0240528 (Homovanillyl alcohol sulfate)

3D Structure for HMDB0240528 (Homovanillyl alcohol sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra