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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 00:16:34 UTC

Update Date

2020-11-09 23:30:19 UTC

HMDB ID

HMDB0125166

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Coumaric acid sulfate

Description

p-Coumaric acid sulfate (CAS: 376374-66-2) is an endogenous phenolic acid metabolite. p-Coumaric acid sulfate was found to be elevated in rat urine after whole rye consumption which makes this compound a potential urinary biomarker of whole grain intake (PMID: 26862900 ). BioTransformer predicts that p-coumaric acid sulfate is a product of p-coumaric acid metabolism via a 4-O-sulfation-of-phenolic-compound reaction catalyzed by sulfotransferase 1A3 (P0DMM9) and sulfotransferase enzymes (PMID: 30612223 ).

Structure

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


  Mrv1652303102017012D          

 16 16  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    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
 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
  1  2  1  0  0  0  0
  1  3  2  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0125166

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

> <INCHI_KEY>
OYDCCWNLILCHDJ-ZZXKWVIFSA-N

> <FORMULA>
C9H8O6S

> <MOLECULAR_WEIGHT>
244.22

> <EXACT_MASS>
244.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.73435060599172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
1.357207592

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3056247735411333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2078418703411202

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
55.032599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8666.6948667.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0288666.666   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.6948668.974   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8656.0218664.354   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0    8657.3558665.124   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0    8658.1258666.462   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8656.5848666.462   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8658.6928664.354   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    9   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    1   11                                                       
CONECT   11   10    4                                                       
CONECT   12   13                                                            
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    7                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoate	Generator
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoate	Generator
(2E)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acid	Generator
p-Sulfoxycinnamic acid	HMDB
p-Sulfoxycinnamate	HMDB
p-Sulphoxycinnamate	HMDB
p-Sulphoxycinnamic acid	HMDB
(e)-3-(4-Sulfooxyphenyl)prop-2-enoate	HMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoate	HMDB
(e)-3-(4-Sulphooxyphenyl)prop-2-enoic acid	HMDB
Zosteric acid	HMDB
(2E)-3-[4-(Sulfooxy)phenyl]-2-propenoic acid	HMDB
(2E)-3-[4-(Sulfooxy)phenyl]prop-2-enoic acid	HMDB
3-[4-(Sulfooxy)phenyl]-2-propenoic acid	HMDB
4-Hydroxycinnamic acid sulfate	HMDB
4-Hydroxycinnamic acid sulphate	HMDB
Coumaric acid sulfate	HMDB
Coumaric acid sulphate	HMDB
Coumaric acid-O-sulfate	HMDB
Coumaric acid-O-sulphate	HMDB
p-Coumaric acid sulfate	HMDB
p-Coumaric acid sulphate	HMDB
p-trans-Coumaric acid sulfate	HMDB
p-trans-Coumaric acid sulphate	HMDB

Chemical Formula

C₉H₈O₆S

Average Molecular Weight

244.22

Monoisotopic Molecular Weight

244.004159152

IUPAC Name

(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

151481-49-1

SMILES

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

InChI Identifier

InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+

InChI Key

OYDCCWNLILCHDJ-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
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
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

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	-0.45	ALOGPS
logP	1.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.03 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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]+	155.232	30932474
DeepCCS	[M-H]-	152.874	30932474
DeepCCS	[M-2H]-	185.915	30932474
DeepCCS	[M+Na]+	161.325	30932474
AllCCS	[M+H]+	151.5	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	146.8	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaric acid sulfate	OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1	4091.1	Standard polar	33892256
p-Coumaric acid sulfate	OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1	1927.3	Standard non polar	33892256
p-Coumaric acid sulfate	OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1	2283.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaric acid sulfate,1TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O)C=C1	2316.4	Semi standard non polar	33892256
p-Coumaric acid sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C(=O)O)C=C1	2362.3	Semi standard non polar	33892256
p-Coumaric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2316.2	Semi standard non polar	33892256
p-Coumaric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2314.8	Standard non polar	33892256
p-Coumaric acid sulfate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	3003.8	Standard polar	33892256
p-Coumaric acid sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O)C=C1	2611.2	Semi standard non polar	33892256
p-Coumaric acid sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(/C=C/C(=O)O)C=C1	2633.7	Semi standard non polar	33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2843.6	Semi standard non polar	33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2832.5	Standard non polar	33892256
p-Coumaric acid sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3081.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-7391000000-bc201a71a132975def11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02du-1930000000-3d315c3620eb789149d8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaric acid sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaric 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 - p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-03dl-0940000000-fbb46379c85b55e3ed0c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - p-Coumaric acid sulfate 30V, Negative-QTOF	splash10-014i-0900000000-c807c3402a792fb5c9c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - p-Coumaric acid sulfate 30V, Negative-QTOF	splash10-014i-0900000000-7dfb031dd66f2f93fd55	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-03dl-0940000000-2fc6870eecc42a60801c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Positive-QTOF	splash10-004i-0190000000-19dd364ad88ddbb9db31	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Positive-QTOF	splash10-002b-0940000000-2b3b871ba7a5cf24decc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Positive-QTOF	splash10-0f79-9500000000-af136c2da6ca0b33e4da	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-0006-0190000000-cc7126b9fa36790786b8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Negative-QTOF	splash10-044m-0940000000-1b9d6de3829c9378ebde	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Negative-QTOF	splash10-00kb-2900000000-0ec900596fffebf912a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-0006-0090000000-e0264036c945f3b958c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Negative-QTOF	splash10-0006-0490000000-d929eb453a459e4f242f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Negative-QTOF	splash10-0002-5900000000-eb9f4cc9a4bbe250928e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 10V, Positive-QTOF	splash10-004i-0190000000-faaabde50e3c72325b25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 20V, Positive-QTOF	splash10-054k-0490000000-c85b169c2a0a99e13927	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaric acid sulfate 40V, Positive-QTOF	splash10-0fc0-0900000000-e7d68ea3024fdbaf3b44	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4797737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6070438

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

Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for p-Coumaric acid sulfate (HMDB0125166)

MOL for HMDB0125166 (p-Coumaric acid sulfate)

3D MOL for HMDB0125166 (p-Coumaric acid sulfate)

3D SDF for HMDB0125166 (p-Coumaric acid sulfate)

3D-SDF for HMDB0125166 (p-Coumaric acid sulfate)

PDB for HMDB0125166 (p-Coumaric acid sulfate)

3D PDB for HMDB0125166 (p-Coumaric acid sulfate)

SMILES for HMDB0125166 (p-Coumaric acid sulfate)

INCHI for HMDB0125166 (p-Coumaric acid sulfate)

Structure for HMDB0125166 (p-Coumaric acid sulfate)

3D Structure for HMDB0125166 (p-Coumaric acid sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra