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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-02-24 16:16:40 UTC

Update Date

2020-11-09 23:18:32 UTC

HMDB ID

HMDB0011719

Secondary Accession Numbers

HMDB11719

Metabolite Identification

Common Name

Homovanillic acid sulfate

Description

Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite. It is used as a reagent to detect oxidative enzymes and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma (Wikipedia). Homovanillic acid sulfate is an endogenous phenolic acid metabolite detected after the consumption of whole grain.

Structure

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


  Mrv1652306171923082D          

 17 17  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810000.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3004 9999.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727710001.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2971 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9999.1737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4243 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5985 9999.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  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
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
  1  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011719

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
IACOAKYXFIWAQN-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.02099125815886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.6744441716666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1892189355685514

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.246608083148126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9191687375379445

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
55.801500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-methoxy-4-(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-19         0                                  
HETATM    1  O   UNK     0    8666.6948667.435   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8658.6928667.434   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8665.3618665.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8658.6928668.974   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8656.0218664.354   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0    8657.3558665.124   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0    8658.1258666.462   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8656.5848666.462   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8658.6928664.354   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    7    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    9    1   11                                                  
CONECT    9    8    2                                                       
CONECT   10    4   12                                                       
CONECT   11    8                                                            
CONECT   12   10                                                            
CONECT   13   14                                                            
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14    5                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0011719
HETATM    1  C1  UNL     1      -1.363   2.705   0.430  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.712   1.431  -0.051  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.786   0.426  -0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.534   0.646   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.496  -0.332  -0.004  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.880  -0.029   0.361  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.688   0.508  -0.763  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.224   0.680  -1.905  1.00  0.00           O  
HETATM    9  O3  UNL     1       5.012   0.822  -0.503  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.145  -1.572  -0.475  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.191  -1.814  -0.811  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.148  -0.809  -0.670  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.485  -1.017  -0.995  1.00  0.00           O  
HETATM   14  S1  UNL     1      -3.586  -1.593   0.173  1.00  0.00           S  
HETATM   15  O5  UNL     1      -2.864  -1.982   1.430  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.329  -2.794  -0.334  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.648  -0.318   0.514  1.00  0.00           O  
HETATM   18  H1  UNL     1      -0.774   3.240  -0.370  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.314   3.284   0.611  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.786   2.595   1.363  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.788   1.630   0.496  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.342  -0.952   0.773  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.944   0.735   1.186  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.645   0.214   0.011  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.870  -2.376  -0.596  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.515  -2.779  -1.187  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.067  -0.549   1.387  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   21
CONECT    5    6   10   10
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Homovanillate sulfate	Generator
Homovanillate sulphate	Generator
Homovanillic acid sulfuric acid	Generator
Homovanillic acid sulphuric acid	Generator
3-Methoxy-4-(sulfooxy)-benzeneacetic acid	HMDB
4-Sulfooxy-3-methoxy-benzeneacetic acid	HMDB
4-Sulfooxy-3-methoxyphenylacetic acid	HMDB
2-[3-Methoxy-4-(sulfooxy)phenyl]acetate	Generator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetate	Generator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetic acid	Generator, HMDB, HMDB, HMDB, HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulfate	HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulphate	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulfate	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulphate	HMDB
3-Methoxy-4-(sulfooxy)benzeneacetic acid	HMDB
3-Methoxy-4-hydroxyphenylacetic acid sulfate	HMDB
3-Methoxy-4-hydroxyphenylacetic acid sulphate	HMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulfate	HMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulphate	HMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulfate	HMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulphate	HMDB
Homovanillic acid sulfate	HMDB
Homovanillic acid sulphate	HMDB
Vanilacetic acid sulfate	HMDB
Vanilacetic acid sulphate	HMDB

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.237

Monoisotopic Molecular Weight

262.014723364

IUPAC Name

2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

Traditional Name

[3-methoxy-4-(sulfooxy)phenyl]acetic acid

CAS Registry Number

38339-06-9

SMILES

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

InChI Identifier

InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChI Key

IACOAKYXFIWAQN-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
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0011719)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0011719)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0011719)

Tea

Tea products (HMDB: HMDB0011719)

Fat and oil

Olive oil (HMDB: HMDB0011719)

Fruit

Fruits (HMDB: HMDB0011719)

Vegetable

Vegetables (HMDB: HMDB0011719)

Legumes (HMDB: HMDB0011719)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0011719)

Nut

Nuts (HMDB: HMDB0011719)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0011719)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	1.34 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	0.67	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.8 m³·mol⁻¹	ChemAxon
Polarizability	23.02 Å³	ChemAxon
Number of Rings	1	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]+	160.381	31661259
DarkChem	[M-H]-	158.587	31661259
DeepCCS	[M+H]+	160.72	30932474
DeepCCS	[M-H]-	158.362	30932474
DeepCCS	[M-2H]-	191.248	30932474
DeepCCS	[M+Na]+	166.813	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.6	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.6	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.	4.25 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8959 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	58.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1248.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.9 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	398.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	813.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1176.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	463.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.5 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	214.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homovanillic acid sulfate	COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1	3879.3	Standard polar	33892256
Homovanillic acid sulfate	COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1	1917.7	Standard non polar	33892256
Homovanillic acid sulfate	COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1	2255.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homovanillic acid sulfate,1TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2183.5	Semi standard non polar	33892256
Homovanillic acid sulfate,1TMS,isomer #2	COC1=CC(CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2240.6	Semi standard non polar	33892256
Homovanillic acid sulfate,2TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2161.7	Semi standard non polar	33892256
Homovanillic acid sulfate,2TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2291.8	Standard non polar	33892256
Homovanillic acid sulfate,2TMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3014.5	Standard polar	33892256
Homovanillic acid sulfate,1TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2451.4	Semi standard non polar	33892256
Homovanillic acid sulfate,1TBDMS,isomer #2	COC1=CC(CC(=O)O)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2466.7	Semi standard non polar	33892256
Homovanillic acid sulfate,2TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2665.6	Semi standard non polar	33892256
Homovanillic acid sulfate,2TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2824.7	Standard non polar	33892256
Homovanillic acid sulfate,2TBDMS,isomer #1	COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3083.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillic acid sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00li-2960000000-3e8a7404fa35b7a77660	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillic acid sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9362000000-4893c9646094364efedd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homovanillic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Negative-QTOF	splash10-03e9-0790000000-e6e9d93180cee7d07fcd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Negative-QTOF	splash10-03di-0390000000-f1a5115492092eb235c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homovanillic acid sulfate 30V, Negative-QTOF	splash10-0079-0900000000-bddc3ba4d1e9b440a723	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homovanillic acid sulfate 20V, Negative-QTOF	splash10-008i-0900000000-8e5d27234edb77afd71b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Homovanillic acid sulfate 40V, Negative-QTOF	splash10-00g0-4900000000-f6acae257ace3eb3d5bd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Positive-QTOF	splash10-03dj-0090000000-1d06fa113f1ff1ee2588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 20V, Positive-QTOF	splash10-01pk-1790000000-4d554bbddf1c0503529f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 40V, Positive-QTOF	splash10-1000-9730000000-a7194a181066373289c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Negative-QTOF	splash10-03xr-0090000000-bceaa777b7de01af3cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 20V, Negative-QTOF	splash10-02u9-0950000000-41f58f9369ec5003dd04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 40V, Negative-QTOF	splash10-015i-2900000000-e046a6eb6fb218759bb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Negative-QTOF	splash10-014i-0290000000-204482f95d98240567df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 20V, Negative-QTOF	splash10-0002-9040000000-6967ab8ee763d015f760	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 40V, Negative-QTOF	splash10-0002-9000000000-d917faf107a642e9bb88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 10V, Positive-QTOF	splash10-03xs-0190000000-e9e346f7d9281d68d96d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 20V, Positive-QTOF	splash10-00kr-0920000000-c83e50c1065591ab26d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homovanillic acid sulfate 40V, Positive-QTOF	splash10-000i-0900000000-17a801cc6c3d60515739	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22932811	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

FDB028403

KNApSAcK ID

Not Available

Chemspider ID

21896746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29981063

PDB ID

Not Available

ChEBI ID

88405

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 Homovanillic acid sulfate (HMDB0011719)

MOL for HMDB0011719 (Homovanillic acid sulfate)

3D MOL for HMDB0011719 (Homovanillic acid sulfate)

3D SDF for HMDB0011719 (Homovanillic acid sulfate)

3D-SDF for HMDB0011719 (Homovanillic acid sulfate)

PDB for HMDB0011719 (Homovanillic acid sulfate)

3D PDB for HMDB0011719 (Homovanillic acid sulfate)

SMILES for HMDB0011719 (Homovanillic acid sulfate)

INCHI for HMDB0011719 (Homovanillic acid sulfate)

Structure for HMDB0011719 (Homovanillic acid sulfate)

3D Structure for HMDB0011719 (Homovanillic acid sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra