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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 19:07:33 UTC

Update Date

2023-02-21 17:24:09 UTC

HMDB ID

HMDB0034315

Secondary Accession Numbers

HMDB34315

Metabolite Identification

Common Name

3-(3,4-Dimethoxyphenyl)-2-propenoic acid

Description

3-(3,4-Dimethoxyphenyl)-2-propenoic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3-(3,4-Dimethoxyphenyl)-2-propenoic acid has been detected, but not quantified in, beverages and wasabis (Wasabia japonica). This could make 3-(3,4-dimethoxyphenyl)-2-propenoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-(3,4-Dimethoxyphenyl)-2-propenoic acid.

Structure

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


  Mrv0541 05061307432D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145   -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   -1.6500    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   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
   -0.7145   -2.8875    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034315

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

> <INCHI_KEY>
HJBWJAPEBGSQPR-GQCTYLIASA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.375294431678157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.8207437286666668

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.874137256431907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592701283616214

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
55.98630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamic acid,3,4-dimethoxy

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   11                                                       
CONECT    7    8   10                                                       
CONECT    8    3    4    7                                                  
CONECT    9    5   10   14                                                  
CONECT   10    7    9   15                                                  
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1    9                                                       
CONECT   15    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034315
HETATM    1  C1  UNL     1      -3.963  -2.131   0.157  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.351  -0.864   0.104  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.963  -0.707   0.062  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.197  -1.840   0.074  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.167  -1.729   0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.816  -0.499  -0.019  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.258  -0.477  -0.058  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.014   0.607  -0.109  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.479   0.503  -0.146  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.038  -0.621  -0.129  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.279   1.632  -0.200  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.019   0.609  -0.029  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.375   0.538   0.011  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.129   1.691  -0.002  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.539   2.960  -0.054  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.595  -2.821  -0.632  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.052  -1.981  -0.061  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.804  -2.650   1.130  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.677  -2.826   0.115  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.770  -2.650   0.044  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.802  -1.437  -0.045  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.510   1.561  -0.123  1.00  0.00           H  
HETATM   23  H8  UNL     1       6.136   1.584  -0.721  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.501   1.583  -0.070  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.110   3.236   0.923  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.268   3.751  -0.321  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.766   2.977  -0.852  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   12
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15
CONECT   15   25   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dimethoxyphenyl)-2-propenoate	Generator
3-(3,4-Dimethoxyphenyl)propenoic acid	MeSH
3-(3,4-Dimethoxyphenyl)propenoic acid, (e)-isomer	MeSH
oo'-Dimethylcaffeic acid	ChEMBL, HMDB
oo'-Dimethylcaffeate	Generator, HMDB
(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid	HMDB
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid	HMDB
(2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoic acid	HMDB
(e)-3',4'-Dimethoxycinnamic acid	HMDB
(e)-3,4-Dimethoxycinnamic acid	HMDB
3, 4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxy-cinnamic acid	HMDB
3,4-Dimethoxy-trans-cinnamic acid	HMDB
3,4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxycinnamic acid, 8ci	HMDB
3,4-Dimethoxycinnamic acid, predominantly trans	HMDB
3,4-Dimethoxyphenyl-2-propenoic acid	HMDB
3-(3,4-Dimethoxyphenyl)-(e)-2-propenoic acid	HMDB
3-(3,4-Dimethoxyphenyl)-2-propenoic acid, 9ci	HMDB
Caffeic acid dimethyl ether	HMDB
Dimethyl caffeic acid	HMDB
Dimethylcaffeic acid	HMDB
e)-3,4-Dimethoxycinnamic acid	HMDB
3,4-Dimethoxycinnamate	Generator

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.2106

Monoisotopic Molecular Weight

208.073558872

IUPAC Name

(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

Traditional Name

cinnamic acid,3,4-dimethoxy

CAS Registry Number

14737-89-4

SMILES

COC1=C(OC)C=C(\C=C\C(O)=O)C=C1

InChI Identifier

InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

InChI Key

HJBWJAPEBGSQPR-GQCTYLIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methoxycinnamic acid (CHEBI:86549 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 19812218)

Cellular substructure

Extracellular (HMDB: HMDB0034315)
Cytoplasm (HMDB: HMDB0034315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034315)

Source

Exogenous

Exogenous (HMDB: HMDB0034315)

Food

Food (HMDB: HMDB0034315)

Herb and spice

Spice

Wasabi (FooDB: FOOD00498)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0034315)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034315)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 181.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	989.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.99 m³·mol⁻¹	ChemAxon
Polarizability	21.38 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]+	150.868	31661259
DarkChem	[M-H]-	151.021	31661259
DeepCCS	[M+H]+	151.647	30932474
DeepCCS	[M-H]-	149.289	30932474
DeepCCS	[M-2H]-	182.314	30932474
DeepCCS	[M+Na]+	157.74	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	147.3	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.	4.96 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1756 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1702.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	319.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	407.1 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	406.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	988.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.5 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	1099.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	386.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	318.5 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	21.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dimethoxyphenyl)-2-propenoic acid	COC1=C(OC)C=C(\C=C\C(O)=O)C=C1	3408.5	Standard polar	33892256
3-(3,4-Dimethoxyphenyl)-2-propenoic acid	COC1=C(OC)C=C(\C=C\C(O)=O)C=C1	1821.4	Standard non polar	33892256
3-(3,4-Dimethoxyphenyl)-2-propenoic acid	COC1=C(OC)C=C(\C=C\C(O)=O)C=C1	1980.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,4-Dimethoxyphenyl)-2-propenoic acid,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C)C=C1OC	2045.3	Semi standard non polar	33892256
3-(3,4-Dimethoxyphenyl)-2-propenoic acid,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)C=C1OC	2288.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid GC-MS (1 TMS)	splash10-00kf-3960000000-34c5d57d812515baaafb	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid EI-B (Non-derivatized)	splash10-0a4i-2490000000-78337df021d790d76264	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid GC-MS (Non-derivatized)	splash10-00kf-3960000000-34c5d57d812515baaafb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-0910000000-eeb5b1709ec7624fdb7f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-02mi-7490000000-edf5b2b209c673b4df3e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-qTof , Positive-QTOF	splash10-02u1-0900000000-558cee09a88e70dca346	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , negative-QTOF	splash10-0pb9-0980000000-e16c634ed57b16445ae6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , positive-QTOF	splash10-0006-0900000000-c0812e599929d0f5cba2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , positive-QTOF	splash10-0006-1900000000-622684d383a32a359a5f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , positive-QTOF	splash10-00lv-3900000000-f5ea19d5df85348292d0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , positive-QTOF	splash10-00l6-7900000000-b961cf178e856ed64712	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid LC-ESI-QTOF , positive-QTOF	splash10-0006-2930000000-65aac7f397aedcc13f82	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid , positive-QTOF	splash10-02u1-0900000000-558cee09a88e70dca346	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid , positive-QTOF	splash10-0006-1900000000-1a0556432e074f5a7650	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 6V, Positive-QTOF	splash10-0006-0930000000-2d088285911c576e4f2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 6V, Positive-QTOF	splash10-0f7k-1900000000-84ea25158e7e59605f21	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Positive-QTOF	splash10-0006-0900000000-9401c48c3c030e354990	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Positive-QTOF	splash10-0006-0930000000-6107890e9920f527c3ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Positive-QTOF	splash10-0006-0900000000-3e7f8074e17791ae80de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Positive-QTOF	splash10-0006-0920000000-c644e987798bdbe75ec7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 30V, Positive-QTOF	splash10-0f7k-1900000000-fa87d6da133accb95d65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 50V, Positive-QTOF	splash10-00or-9100000000-fcb4ebb3a9207aad7250	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 50V, Positive-QTOF	splash10-000l-9400000000-e6ce82dffb59b45e00f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 30V, Positive-QTOF	splash10-000w-2900000000-db288be2343c93680a59	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Positive-QTOF	splash10-0a4l-0970000000-369346126e3564c55797	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 20V, Positive-QTOF	splash10-08fu-0910000000-9e0e50d0d6030e69901a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 40V, Positive-QTOF	splash10-071i-3900000000-5205ddde3fd807f95586	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 10V, Negative-QTOF	splash10-0a4i-0290000000-64b73c7fb097501a5bac	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 20V, Negative-QTOF	splash10-0a4i-0950000000-9e26b1adf0ca2a461f0f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,4-Dimethoxyphenyl)-2-propenoic acid 40V, Negative-QTOF	splash10-06r5-1900000000-99c1208279666ccbed09	2016-08-04	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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	Detected and Quantified	0.465 +/- 0.064 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.568 +/- 0.054 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.419 +/- 0.06 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.523 +/- 0.146 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.572 +/- 0.034 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.674 +/- 0.043 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.564 +/- 0.061 uM	Adult (>18 years old)	Male	Normal	19812218	details
Blood	Detected and Quantified	0.564 +/- 0.062 uM	Adult (>18 years old)	Male	Normal	19812218	details
Urine	Detected and Quantified	0.166 +/- 0.019 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	19812218	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

717531

PDB ID

Not Available

ChEBI ID

86549

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1417471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(3,4-Dimethoxyphenyl)-2-propenoic acid (HMDB0034315)

MOL for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

3D MOL for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

3D SDF for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

3D-SDF for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

PDB for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

3D PDB for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

SMILES for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

INCHI for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

Structure for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

3D Structure for HMDB0034315 (3-(3,4-Dimethoxyphenyl)-2-propenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra