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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:38:26 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041721

Secondary Accession Numbers

HMDB41721

Metabolite Identification

Common Name

Dihydrocaffeic acid 3-sulfate

Description

Dihydrocaffeic acid 3-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 Dihydrocaffeic acid 3-sulfate.

Structure

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

  Mrv1652309181718272D          

 17 17  0  0  0  0            999 V2000
   -0.4736   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.4251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  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
M  END
> <DATABASE_ID>
HMDB0041721

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
MIMULQQHBAZGER-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.237

> <EXACT_MASS>
262.014723364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.03018923639295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.6231187806666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2720461590803804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2315730809219554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413439904857456

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.92020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.884  -2.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.218  -3.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.552  -2.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.552  -1.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.218  -0.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.884  -1.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.218   1.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.552   1.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.552   3.500   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.885   4.270   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.218   4.270   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.218  -4.970   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.450  -3.430   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.783  -2.660   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       3.117  -1.890   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.553  -3.994   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.013  -1.326   0.000  0.00  0.00           O+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0041721
HETATM    1  O1  UNL     1      -4.479   0.434  -1.052  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.950   0.945  -0.033  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.694   1.807   0.730  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.549   0.615   0.327  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.999  -0.347  -0.689  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.616  -0.752  -0.445  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.400  -1.865   0.342  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.855  -2.337   0.639  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.932  -1.661   0.123  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.222  -2.094   0.391  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.782  -0.539  -0.672  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.901   0.140  -1.191  1.00  0.00           O  
HETATM   13  S1  UNL     1       3.564   1.379  -0.275  1.00  0.00           S  
HETATM   14  O5  UNL     1       2.755   1.650   0.972  1.00  0.00           O  
HETATM   15  O6  UNL     1       4.968   1.052   0.183  1.00  0.00           O  
HETATM   16  O7  UNL     1       3.686   2.813  -1.172  1.00  0.00           O  
HETATM   17  C9  UNL     1       0.497  -0.110  -0.937  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.225   2.534   0.267  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.960   1.546   0.406  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.585   0.178   1.346  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.637  -1.254  -0.665  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.131   0.061  -1.728  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.239  -2.417   0.762  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.000  -3.216   1.261  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.379  -2.894   0.957  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.567   3.584  -0.573  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.355   0.749  -1.545  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   17
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   26
CONECT   17   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dihydrocaffeate 3-sulfate	Generator
Dihydrocaffeate 3-sulphate	Generator
Dihydrocaffeic acid 3-sulfuric acid	Generator
Dihydrocaffeic acid 3-sulphuric acid	Generator

Chemical Formula

C₉H₁₀O₇S

Average Molecular Weight

262.237

Monoisotopic Molecular Weight

262.014723364

IUPAC Name

3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

InChI Key

MIMULQQHBAZGER-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

3-phenylpropanoic-acid
Phenylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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: 19460943)

Excreta

Biofluid or Excreta

Urine (PMID: 19460943)

Cellular substructure

Extracellular (HMDB: HMDB0041721)
Cytoplasm (HMDB: HMDB0041721)

Source

Endogenous

Endogenous (HMDB: HMDB0041721)

Exogenous

Food

Food (HMDB: HMDB0041721)
Legumes (HMDB: HMDB0041721)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041721)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041721)

Tea

Tea products (HMDB: HMDB0041721)

Fat and oil

Olive oil (HMDB: HMDB0041721)

Fruit

Fruits (HMDB: HMDB0041721)

Vegetable

Vegetables (HMDB: HMDB0041721)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041721)

Nut

Nuts (HMDB: HMDB0041721)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041721)

Exogenous (HMDB: HMDB0041721)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041721)

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	2.15 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	1.62	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.92 m³·mol⁻¹	ChemAxon
Polarizability	23.03 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]+	161.064	31661259
DarkChem	[M-H]-	154.798	31661259
DeepCCS	[M+H]+	160.357	30932474
DeepCCS	[M-H]-	157.999	30932474
DeepCCS	[M-2H]-	191.1	30932474
DeepCCS	[M+Na]+	166.451	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocaffeic acid 3-sulfate	OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1	4165.2	Standard polar	33892256
Dihydrocaffeic acid 3-sulfate	OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1	1909.0	Standard non polar	33892256
Dihydrocaffeic acid 3-sulfate	OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1	2293.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocaffeic acid 3-sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O)=C1	2280.7	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O	2315.7	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(CCC(=O)O)=CC=C1O	2344.9	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C1	2289.6	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2263.2	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C	2330.7	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2310.5	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C1	2482.4	Standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O)=C1	2557.3	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O	2597.8	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(CCC(=O)O)=CC=C1O	2572.0	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C1	2818.2	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2766.4	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2820.7	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2991.0	Semi standard non polar	33892256
Dihydrocaffeic acid 3-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3279.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocaffeic acid 3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyl-1790000000-833e5e992410db67cc95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocaffeic acid 3-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9058000000-028688ce890bf3b8415d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocaffeic acid 3-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 - Dihydrocaffeic acid 3-sulfate 10V, Positive-QTOF	splash10-0002-0090000000-67f1f308604475bd7c24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Positive-QTOF	splash10-014j-1890000000-fc7c0198b887800fe770	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Positive-QTOF	splash10-0avi-9710000000-4049c9e9e40b7c910d89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Negative-QTOF	splash10-03di-0090000000-b2679b548fce0f180266	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Negative-QTOF	splash10-03e9-1940000000-8390514d8c014c9ee75b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Negative-QTOF	splash10-06sr-9700000000-f1b44e76ef51e65cf70f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Negative-QTOF	splash10-03di-0090000000-115b9efa19f4be743e6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Negative-QTOF	splash10-00kb-7190000000-7e80515f973ac164294b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Negative-QTOF	splash10-014i-9520000000-9090d13e8e19736b1990	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 10V, Positive-QTOF	splash10-0292-0790000000-dfc962d23be2e3620299	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 20V, Positive-QTOF	splash10-01bj-0910000000-489a6be440d582a822b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocaffeic acid 3-sulfate 40V, Positive-QTOF	splash10-014i-1900000000-32b8c07cfabb36630e45	2021-09-23	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

Cytoplasm
Extracellular

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	19460943	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	20521274	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	20088510	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26269369	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	19460943	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	20521274	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 965	20088510	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

FDB029887

KNApSAcK ID

Not Available

Chemspider ID

30777619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844181

PDB ID

Not Available

ChEBI ID

176472

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Dihydrocaffeic acid 3-sulfate (HMDB0041721)

MOL for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

3D MOL for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

3D SDF for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

3D-SDF for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

PDB for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

3D PDB for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

SMILES for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

INCHI for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

Structure for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

3D Structure for HMDB0041721 (Dihydrocaffeic acid 3-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra