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Showing metabocard for Methyl nicotinate (HMDB0029806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:45 UTC
Update Date2023-02-21 17:19:16 UTC
HMDB IDHMDB0029806
Secondary Accession Numbers
  • HMDB29806
Metabolite Identification
Common NameMethyl nicotinate
DescriptionMethyl nicotinate, also known as heat spray, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Methyl nicotinate is a herbal, tobacco, and warm tasting compound. Methyl nicotinate has been detected, but not quantified in, several different foods, such as fruits, robusta coffees (Coffea canephora), papayas (Carica papaya), alcoholic beverages, and arabica coffees (Coffea arabica). This could make methyl nicotinate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl nicotinate.
Structure
Data?1676999956
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029806 (Methyl nicotinate)


  Mrv1652309061721352D          

 10 10  0  0  0  0            999 V2000
   -0.7088    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029806 (Methyl nicotinate)

HMDB0029806
     RDKit          3D
Methyl nicotinate
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.1736   -0.8731    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.4652    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -0.3571   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.6330   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.0778   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.3707    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.7754    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.8823   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.5907   -1.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.1919   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.2623    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.8330   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.9317    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.2869    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.0128    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    1.2053    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -0.0382   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
Download

3D SDF for HMDB0029806 (Methyl nicotinate)


  Mrv1652309061721352D          

 10 10  0  0  0  0            999 V2000
   -0.7088    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029806

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

> <INCHI_KEY>
YNBADRVTZLEFNH-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.227195462506076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.7590503530000002

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.244933443082692

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
35.9264

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heat spray

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029806 (Methyl nicotinate)

HMDB0029806
     RDKit          3D
Methyl nicotinate
 17 17  0  0  0  0  0  0  0  0999 V2000
    3.1736   -0.8731    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.4652    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -0.3571   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.6330   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.0778   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.3707    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.7754    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.8823   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.5907   -1.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.1919   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.2623    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.8330   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.9317    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.2869    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.0128    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    1.2053    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -0.0382   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0029806 (Methyl nicotinate)

HEADER    PROTEIN                                 06-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-17         0                                  
HETATM    1  C   UNK     0      -1.323   0.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.007   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.342   0.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.672  -0.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.665  -1.556   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.330  -2.318   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.317   2.318   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.659   0.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.672  -1.524   0.000  0.00  0.00           C+0
CONECT    1    2    8    9                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    1                                                            
CONECT    9    1   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029806 (Methyl nicotinate)

COMPND    HMDB0029806
HETATM    1  C1  UNL     1       3.174  -0.873   0.250  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.818  -0.465   0.338  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.976  -0.357  -0.731  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.412  -0.633  -1.879  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.430   0.078  -0.550  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.873   0.371   0.712  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.165   0.775   0.919  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.010   0.882  -0.166  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.558   0.591  -1.400  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.285   0.192  -1.603  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.807  -0.262   0.928  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.528  -0.833  -0.808  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.308  -1.932   0.567  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.214   0.287   1.556  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.528   1.013   1.934  1.00  0.00           H  
HETATM   16  H6  UNL     1      -4.022   1.205   0.042  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.939  -0.038  -2.598  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10
CONECT   10   17
END
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SMILES for HMDB0029806 (Methyl nicotinate)

COC(=O)C1=CN=CC=C1
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INCHI for HMDB0029806 (Methyl nicotinate)

InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Heat sprayKegg
Methyl nicotinic acidGenerator
3-(Carbomethoxy)pyridineHMDB
3-(Methoxycarbonyl)pyridineHMDB
3-CarbomethoxypyridineHMDB
3-Pyridinecarboxylic acid, methyl esterHMDB
3PyrCOOMeHMDB
FEMA 3709HMDB
m-(Methoxycarbonyl)pyridineHMDB
Methyl 3-pyridinecarboxylateHMDB
Methyl ester OF pyridine-3-carboxylic acidHMDB
Methyl-nicotinateHMDB
NicomethHMDB
Nicotinic acid methyl esterHMDB
Nicotinic acid, methyl esterHMDB
NikometHMDB
MethylnicotinateMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.136
Monoisotopic Molecular Weight137.047678473
IUPAC Namemethyl pyridine-3-carboxylate
Traditional Nameheat spray
CAS Registry Number93-60-7
SMILES
COC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChI KeyYNBADRVTZLEFNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Heteroaromatic compound
  • Methyl ester
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point38 °CNot Available
Boiling Point209.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility47.6 mg/mL at 20 °CNot Available
LogP0.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility193 g/LALOGPS
logP0.45ALOGPS
logP0.76ChemAxon
logS0.15ALOGPS
pKa (Strongest Basic)3.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.93 m³·mol⁻¹ChemAxon
Polarizability13.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.32531661259
DarkChem[M-H]-125.97731661259
DeepCCS[M+H]+128.11930932474
DeepCCS[M-H]-124.40130932474
DeepCCS[M-2H]-161.78830932474
DeepCCS[M+Na]+137.24230932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-126.532859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl nicotinateCOC(=O)C1=CN=CC=C11813.9Standard polar33892256
Methyl nicotinateCOC(=O)C1=CN=CC=C11137.8Standard non polar33892256
Methyl nicotinateCOC(=O)C1=CN=CC=C11124.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl nicotinate EI-B (Non-derivatized)splash10-004i-9400000000-7c3a8027277de3a14a412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl nicotinate EI-B (Non-derivatized)splash10-004i-9400000000-7c3a8027277de3a14a412018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl nicotinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-3915717ccabc673938332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl nicotinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 20V, Positive-QTOFsplash10-004r-9800000000-0cea1906676461ed29c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 10V, Positive-QTOFsplash10-000i-0900000000-25c4881143e47feacc462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 10V, Positive-QTOFsplash10-000i-0900000000-6ef3da21ae8cb58abff32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 40V, Positive-QTOFsplash10-004i-9000000000-d39e1ba22abd5ae859782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 20V, Positive-QTOFsplash10-004r-9700000000-c549580fcc9134d768682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl nicotinate 40V, Positive-QTOFsplash10-004i-9000000000-708f104f0f9756cb0cf62021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 10V, Positive-QTOFsplash10-000i-0900000000-32eb9e18a26af57d26c52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 20V, Positive-QTOFsplash10-000i-0900000000-5685ba3190b1d8797adb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 40V, Positive-QTOFsplash10-0zfr-9600000000-22a2e3fff8ba9d56edc02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 10V, Negative-QTOFsplash10-000i-0900000000-e85db02b4f474d26b6362015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 20V, Negative-QTOFsplash10-000i-0900000000-d9503a788323d33eecd92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 40V, Negative-QTOFsplash10-0zfr-9600000000-c54c379ee39a53af4ff82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 10V, Negative-QTOFsplash10-004r-9800000000-9b5a7359997b2991b9892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 20V, Negative-QTOFsplash10-004i-9000000000-11c7a58d26a3d1b6b7432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 40V, Negative-QTOFsplash10-004i-9000000000-4a57feca57eb4437e7f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 10V, Positive-QTOFsplash10-000i-2900000000-cfea7dc96477fb5ebf5b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 20V, Positive-QTOFsplash10-0a7r-9600000000-bacb939b30ab7d0aa1562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl nicotinate 40V, Positive-QTOFsplash10-0fb9-9100000000-1f1aabacaabef9e522ef2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13882
Phenol Explorer Compound IDNot Available
FooDB IDFDB001015
KNApSAcK IDC00044235
Chemspider ID21111785
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7151
PDB IDNot Available
ChEBI ID451700
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zhao XJ, Hao F, Huang C, Rantalainen M, Lei H, Tang H, Wang Y: Systems responses of rats to mequindox revealed by metabolic and transcriptomic profiling. J Proteome Res. 2012 Sep 7;11(9):4712-21. doi: 10.1021/pr300533a. Epub 2012 Aug 15. [PubMed:22845897 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .