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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:55:07 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240710

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cis-p-Coumaric acid sulfate

Description

cis-p-Coumaric acid sulfate, also known as cis-p-coumarate sulphate, 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. Based on a literature review very few articles have been published on cis-p-Coumaric acid sulfate.

Structure

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


  Mrv1652310101705182D          

 18 18  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240710

> <DATABASE_NAME>
hmdb

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

> <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-UTCJRWHESA-N

> <FORMULA>
C9H8O6S

> <MOLECULAR_WEIGHT>
244.22

> <EXACT_MASS>
244.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34529443181536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-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>
2.8056296037024064

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.207846700502394

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
55.03260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
HETATM   17  H   UNK     0      -0.000  -3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.667  -4.620   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7   17                                                  
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9   18                                                  
CONECT    7    1    2    3                                                  
CONECT    8    4    5   15                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   16                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15    8   16                                                       
CONECT   16   12   13   14   15                                             
CONECT   17    3                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
cis-p-Coumarate sulfate	Generator
cis-p-Coumarate sulphate	Generator
cis-p-Coumaric acid sulfuric acid	Generator
cis-p-Coumaric acid sulphuric acid	Generator
(2Z)-3-[4-(Sulfooxy)phenyl]prop-2-enoate	HMDB
(2Z)-3-[4-(Sulphooxy)phenyl]prop-2-enoate	HMDB
(2Z)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acid	HMDB

Chemical Formula

C₉H₈O₆S

Average Molecular Weight

244.22

Monoisotopic Molecular Weight

244.004159152

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

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-UTCJRWHESA-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
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	21.35 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]+	157.349	30932474
DeepCCS	[M-H]-	154.953	30932474
DeepCCS	[M-2H]-	187.85	30932474
DeepCCS	[M+Na]+	163.382	30932474
AllCCS	[M+H]+	151.5	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	155.0	32859911
AllCCS	[M+Na]+	156.0	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	147.5	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.	5.23 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2418 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1465.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	353.5 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	385.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	906.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	347.5 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	1155.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	483.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.9 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	128.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-p-Coumaric acid sulfate	[H]\C(=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(O)=O	3951.4	Standard polar	33892256
cis-p-Coumaric acid sulfate	[H]\C(=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(O)=O	1759.6	Standard non polar	33892256
cis-p-Coumaric acid sulfate	[H]\C(=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(O)=O	2113.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-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
cis-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
cis-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
cis-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
cis-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
cis-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
cis-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
cis-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
cis-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
cis-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 - (2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02du-1930000000-3d315c3620eb789149d8	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid 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 - cis-p-Coumaric acid sulfate 10V, Positive-QTOF	splash10-004i-0190000000-19dd364ad88ddbb9db31	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 20V, Positive-QTOF	splash10-002b-0940000000-2b3b871ba7a5cf24decc	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 40V, Positive-QTOF	splash10-0f79-9500000000-b8333577a9f55997cc78	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-0006-0190000000-74c06a76c90d6722aa0e	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 20V, Negative-QTOF	splash10-044m-0940000000-d3a91527d6707c3df5b9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 40V, Negative-QTOF	splash10-00kb-2900000000-318b414213e09f13e65b	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 10V, Positive-QTOF	splash10-004j-0190000000-19551543e35d44d36406	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 20V, Positive-QTOF	splash10-002b-0490000000-ac136566bde06421957c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 40V, Positive-QTOF	splash10-0ugi-0900000000-bfda479da28a3c0bdf97	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 10V, Negative-QTOF	splash10-0006-0090000000-e0264036c945f3b958c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 20V, Negative-QTOF	splash10-0006-0290000000-7b99f06a1b83b931e944	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-p-Coumaric acid sulfate 40V, Negative-QTOF	splash10-0002-6900000000-a907c8ca744f1e88cb22	2021-09-24	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

95733023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960929

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 cis-p-Coumaric acid sulfate (HMDB0240710)

MOL for HMDB0240710 (cis-p-Coumaric acid sulfate)

3D MOL for HMDB0240710 (cis-p-Coumaric acid sulfate)

3D SDF for HMDB0240710 (cis-p-Coumaric acid sulfate)

3D-SDF for HMDB0240710 (cis-p-Coumaric acid sulfate)

PDB for HMDB0240710 (cis-p-Coumaric acid sulfate)

3D PDB for HMDB0240710 (cis-p-Coumaric acid sulfate)

SMILES for HMDB0240710 (cis-p-Coumaric acid sulfate)

INCHI for HMDB0240710 (cis-p-Coumaric acid sulfate)

Structure for HMDB0240710 (cis-p-Coumaric acid sulfate)

3D Structure for HMDB0240710 (cis-p-Coumaric acid sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra