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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:51:13 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034069

Secondary Accession Numbers

HMDB34069

Metabolite Identification

Common Name

cis-Sinapic acid

Description

cis-Sinapic acid, also known as cis-sinapate, 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. cis-Sinapic acid has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make cis-sinapic acid a potential biomarker for the consumption of these foods. cis-Sinapic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on cis-Sinapic acid.

Structure

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


  Mrv1652306171921402D          

 16 16  0  0  0  0            999 V2000
10000.428610000.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7133 9999.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.004310000.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.004310002.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.291110002.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.849510002.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.670710002.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.381010002.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.093310002.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.381010001.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.141810002.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.427310002.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.712610002.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.712610001.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.427210000.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.141810001.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 15  1  0  0  0  0
 14  3  1  0  0  0  0
 13  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034069

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-

> <INCHI_KEY>
PCMORTLOPMLEFB-ARJAWSKDSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.21

> <EXACT_MASS>
224.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809927608666506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5171784069999998

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.405617577384861

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.106694924305161

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604716715085129

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
57.96720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-19         0                                  
HETATM    1  O   UNK     0    8667.4678666.996   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8666.1318666.228   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8664.8088668.529   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8664.8088671.594   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8663.4778670.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8670.1198671.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.6528671.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8672.9788670.831   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8674.3088671.594   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8672.9788669.298   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8668.7988670.834   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.4648671.604   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.1308670.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.1308669.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.4648668.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.7988669.293   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1                                                            
CONECT    3   14                                                            
CONECT    4    5   13                                                       
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   12   16    6                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14    4                                                  
CONECT   14   13   15    3                                                  
CONECT   15   14   16    1                                                  
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0034069
HETATM    1  C1  UNL     1      -2.626  -3.337   0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.772  -1.952   0.116  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.716  -1.054  -0.017  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.410  -1.445  -0.106  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.660  -0.524  -0.241  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.969  -1.051  -0.448  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.069  -0.565  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.238   0.597   0.771  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.427   1.388   1.279  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.610   0.925   1.038  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.262   0.778  -0.276  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.058   1.202  -0.185  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.369   2.546  -0.226  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.347   3.536  -0.362  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.057   0.280  -0.054  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.409   0.675   0.041  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.706  -3.769  -0.844  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.436  -3.817   0.781  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.680  -3.613   0.685  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.153  -2.495  -0.076  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.066  -2.007  -1.055  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.012  -1.112  -0.300  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.862   1.876   0.750  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.970   1.577  -0.463  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.451   3.347   0.407  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.044   3.466  -1.385  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.752   4.537  -0.117  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.148   0.011   0.137  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   11   11
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   10
CONECT   10   23
CONECT   11   12   24
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   25   26   27
CONECT   15   16
CONECT   16   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-4-Hydroxy-3,5-dimethoxycinnamic acid	ChEBI
cis-4-Hydroxy-3,5-dimethoxycinnamic acid	ChEBI
(Z)-4-Hydroxy-3,5-dimethoxycinnamate	Generator
cis-4-Hydroxy-3,5-dimethoxycinnamate	Generator
cis-Sinapate	Generator
trans-Sinapinic acid	MeSH, HMDB
3,5-Dimethoxy-4-hydroxycinnamic acid	MeSH, HMDB
(e)-Sinapic acid	MeSH, HMDB
Sinapic acid	MeSH, HMDB
Sinapinic acid	MeSH, HMDB
Synapitic acid	MeSH, HMDB
4-Hydroxy-3,5-dimethoxycinnamic acid	MeSH, HMDB
trans-Sinapic acid	MeSH, HMDB
(2Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid	HMDB
(Z)-3,5-Dimethoxy-4-hydroxycinnamic acid	HMDB
(Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid	HMDB
(Z)-Sinapic acid	HMDB
3,5-Dimethoxy-4-hydroxy-cis-cinnamic acid	HMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid	HMDB
Z-Sinapinic acid	HMDB
cis-Sinapic acid	HMDB
cis-Sinapinic acid	HMDB

Chemical Formula

C₁₁H₁₂O₅

Average Molecular Weight

224.21

Monoisotopic Molecular Weight

224.068473494

IUPAC Name

(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

Traditional Name

(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

CAS Registry Number

7361-90-2

SMILES

COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-

InChI Key

PCMORTLOPMLEFB-ARJAWSKDSA-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

Cinnamic acid
Coumaric acid or derivatives
Hydroxycinnamic acid
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Phenol
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

3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CHEBI:76350 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0034069)
Cytoplasm (HMDB: HMDB0034069)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034069)

Source

Exogenous

Exogenous (HMDB: HMDB0034069)

Food

Food (HMDB: HMDB0034069)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034069)
Fabaceae (HMDB: HMDB0034069)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034069)

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	7082 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	0.63 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.52	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	21.81 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]+	151.203	30932474
DeepCCS	[M-H]-	148.846	30932474
DeepCCS	[M-2H]-	182.333	30932474
DeepCCS	[M+Na]+	157.332	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.0	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. Predicted by Afia on May 17, 2022.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3862 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1535.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	283.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.3 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	319.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	886.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	317.1 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	1003.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	265.4 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	61.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-Sinapic acid	COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O	3815.2	Standard polar	33892256
cis-Sinapic acid	COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O	2004.3	Standard non polar	33892256
cis-Sinapic acid	COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O	2149.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-Sinapic acid,1TMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C)=CC(OC)=C1O	2214.3	Semi standard non polar	33892256
cis-Sinapic acid,1TMS,isomer #2	COC1=CC(/C=C\C(=O)O)=CC(OC)=C1O[Si](C)(C)C	2169.8	Semi standard non polar	33892256
cis-Sinapic acid,2TMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2201.5	Semi standard non polar	33892256
cis-Sinapic acid,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	2477.7	Semi standard non polar	33892256
cis-Sinapic acid,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2451.1	Semi standard non polar	33892256
cis-Sinapic acid,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2735.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - cis-Sinapic acid GC-MS (2 TMS)	splash10-00kr-3659000000-141953a5d5d848f1aa51	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - cis-Sinapic acid GC-MS (Non-derivatized)	splash10-00kr-3659000000-141953a5d5d848f1aa51	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - cis-Sinapic acid GC-EI-TOF (Non-derivatized)	splash10-000i-2958000000-16d208a44d4442af41c5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Sinapic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05di-1960000000-e20c10aa0bcc765f8c28	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Sinapic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0umi-8196000000-afceb35e7a5f28ec225c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-Sinapic 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-Sinapic acid 10V, Positive-QTOF	splash10-056r-0190000000-6e81a94093485194a43f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 20V, Positive-QTOF	splash10-004i-1960000000-18717b9e874f0901ea68	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 40V, Positive-QTOF	splash10-06vj-2900000000-254ee08e710708eb6545	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 10V, Negative-QTOF	splash10-00di-0190000000-89ae701e731ef1f24fd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 20V, Negative-QTOF	splash10-00di-0890000000-74c0bdbe7769b328017a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 40V, Negative-QTOF	splash10-0a4i-1910000000-69bbc48ce24397a342a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 10V, Positive-QTOF	splash10-0a6r-0290000000-9de305bfb1242c5c3e10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 20V, Positive-QTOF	splash10-056r-0980000000-368fb5936979c9a6e99d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 40V, Positive-QTOF	splash10-0aor-3900000000-395e080ff0323f7c60bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 10V, Negative-QTOF	splash10-00di-0090000000-cfca81bd3cf2894d0d6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 20V, Negative-QTOF	splash10-03di-0900000000-e363c6280db16d0c6ea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Sinapic acid 40V, Negative-QTOF	splash10-00dl-8930000000-4fe3d11040b797e9d211	2021-09-22	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	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

FDB012318

KNApSAcK ID

Not Available

Chemspider ID

1266059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1549091

PDB ID

Not Available

ChEBI ID

76350

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840221

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 cis-Sinapic acid (HMDB0034069)

MOL for HMDB0034069 (cis-Sinapic acid)

3D MOL for HMDB0034069 (cis-Sinapic acid)

3D SDF for HMDB0034069 (cis-Sinapic acid)

3D-SDF for HMDB0034069 (cis-Sinapic acid)

PDB for HMDB0034069 (cis-Sinapic acid)

3D PDB for HMDB0034069 (cis-Sinapic acid)

SMILES for HMDB0034069 (cis-Sinapic acid)

INCHI for HMDB0034069 (cis-Sinapic acid)

Structure for HMDB0034069 (cis-Sinapic acid)

3D Structure for HMDB0034069 (cis-Sinapic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra