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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-07 19:22:49 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240449

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Dihydroxycinnamic acid sulfate

Description

3,5-Dihydroxycinnamic acid sulfate belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on 3,5-Dihydroxycinnamic acid sulfate.

Structure

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

  Mrv1652310071921222D          

 19 19  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240449

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

> <INCHI_KEY>
KTPBHOMURDURSV-OWOJBTEDSA-N

> <FORMULA>
C9H8O7S

> <MOLECULAR_WEIGHT>
260.22

> <EXACT_MASS>
259.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63494593692795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
1.0536422703333332

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1037386011359613

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.308360968852819

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043202307709447

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
57.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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   4.620   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   18  H   UNK     0       0.000   4.620   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.001   3.850   0.000  0.00  0.00           H+0
CONECT    1    2    6   18                                                  
CONECT    2    1    9   19                                                  
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    3    4                                                  
CONECT    7    3    5   10                                                  
CONECT    8    4    5   16                                                  
CONECT    9    2   11   12                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    8   17                                                       
CONECT   17   13   14   15   16                                             
CONECT   18    1                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxycinnamate sulfate	Generator
3,5-Dihydroxycinnamate sulphate	Generator
3,5-Dihydroxycinnamic acid sulfuric acid	Generator
3,5-Dihydroxycinnamic acid sulphuric acid	Generator
(2E)-3-[3-Hydroxy-5-(sulfooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoate	HMDB
(2E)-3-[3-Hydroxy-5-(sulphooxy)phenyl]prop-2-enoic acid	HMDB

Chemical Formula

C₉H₈O₇S

Average Molecular Weight

260.22

Monoisotopic Molecular Weight

259.999073772

IUPAC Name

(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O

InChI Identifier

InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

InChI Key

KTPBHOMURDURSV-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240449)

Food

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240449)

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
logP	-0.4	ALOGPS
logP	1.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-6	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	4	ChemAxon
Refractivity	57.01 m³·mol⁻¹	ChemAxon
Polarizability	22.63 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
DeepCCS	[M+H]+	159.668	30932474
DeepCCS	[M-H]-	157.309	30932474
DeepCCS	[M-2H]-	191.133	30932474
DeepCCS	[M+Na]+	166.608	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxycinnamic acid sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O	4361.8	Standard polar	33892256
3,5-Dihydroxycinnamic acid sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O	1893.7	Standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate	[H]\C(=C(\[H])C1=CC(O)=CC(OS(O)(=O)=O)=C1)C(O)=O	2386.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O)=C1	2490.1	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O)=C1	2491.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C(=O)O)=C1	2523.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1	2528.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2530.0	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2520.4	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2500.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2560.6	Standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2982.1	Standard polar	33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O)=C1	2765.3	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O)=C1	2776.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(/C=C/C(=O)O)=C1	2762.8	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1	3051.9	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3038.6	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3025.7	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3221.2	Semi standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3309.6	Standard non polar	33892256
3,5-Dihydroxycinnamic acid sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	3154.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Dihydroxycinnamic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 10V, Negative-QTOF	splash10-066r-0090000000-fedeadc9de1a7de42b84	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 20V, Negative-QTOF	splash10-0002-9010000000-3b1a1254c19ae1accc66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 40V, Negative-QTOF	splash10-001j-9320000000-d814029d6bc71a69b9f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 10V, Positive-QTOF	splash10-0006-0190000000-0f794cb34ca62511dbba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 20V, Positive-QTOF	splash10-03di-0930000000-6ad933071e60a9998683	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,5-Dihydroxycinnamic acid sulfate 40V, Positive-QTOF	splash10-014j-2900000000-5ab6e563a59e65cdf6d5	2021-09-25	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)	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

FDB093624

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

156960869

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 3,5-Dihydroxycinnamic acid sulfate (HMDB0240449)

MOL for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

3D MOL for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

3D SDF for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

3D-SDF for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

PDB for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

3D PDB for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

SMILES for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

INCHI for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

Structure for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

3D Structure for HMDB0240449 (3,5-Dihydroxycinnamic acid sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra