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Showing metabocard for 2-Methylbenzothiazole (HMDB0033001)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:10 UTC
Update Date2023-02-21 17:22:58 UTC
HMDB IDHMDB0033001
Secondary Accession Numbers
  • HMDB33001
Metabolite Identification
Common Name2-Methylbenzothiazole
Description2-Methylbenzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-Methylbenzothiazole has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2-methylbenzothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylbenzothiazole.
Structure
Data?1677000177
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033001 (2-Methylbenzothiazole)


  Mrv0541 05061306512D          

 10 11  0  0  0  0            999 V2000
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0033001 (2-Methylbenzothiazole)

HMDB0033001
     RDKit          3D
2-Methylbenzothiazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4968    0.0644   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0822    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.5540   -0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.3203   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.9225   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.5881   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3458    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.6015    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.0810    1.1335 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.1047    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.2486   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6635    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.6680   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.0381   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.6084    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6821    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
Download

3D SDF for HMDB0033001 (2-Methylbenzothiazole)


  Mrv0541 05061306512D          

 10 11  0  0  0  0            999 V2000
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033001

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

> <INCHI_KEY>
DXYYSGDWQCSKKO-UHFFFAOYSA-N

> <FORMULA>
C8H7NS

> <MOLECULAR_WEIGHT>
149.213

> <EXACT_MASS>
149.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.908899873630322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-benzothiazole

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.2365364959999994

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9657043944033648

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
41.5694

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033001 (2-Methylbenzothiazole)

HMDB0033001
     RDKit          3D
2-Methylbenzothiazole
 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4968    0.0644   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0822    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.5540   -0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.3203   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.9225   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.5881   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.3458    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9469    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.6015    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.0810    1.1335 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.1047    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -0.2486   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6635    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.6680   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.0381   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.6084    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6821    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0033001 (2-Methylbenzothiazole)

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      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7   10                                                  
CONECT    9    6    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0033001 (2-Methylbenzothiazole)

COMPND    HMDB0033001
HETATM    1  C1  UNL     1       3.497   0.064  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.027  -0.082   0.091  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.095   0.554  -0.572  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.165   0.320  -0.328  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.266   0.922  -0.956  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.531   0.588  -0.607  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.839  -0.346   0.367  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.775  -0.947   0.994  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.470  -0.601   0.633  1.00  0.00           C  
HETATM   10  S1  UNL     1       1.119  -1.081   1.133  1.00  0.00           S  
HETATM   11  H1  UNL     1       3.787   1.105   0.145  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.829  -0.249  -1.073  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.984  -0.663   0.643  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.138   1.668  -1.734  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.423   1.038  -1.077  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.836  -0.608   0.641  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.894  -1.682   1.761  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
END
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SMILES for HMDB0033001 (2-Methylbenzothiazole)

CC1=NC2=CC=CC=C2S1
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INCHI for HMDB0033001 (2-Methylbenzothiazole)

InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethybenzothiazoleHMDB
2-Methyl-1,3-benzothiazoleHMDB
2-Methyl-benzothiazoleHMDB
SpirotrypanHMDB
Chemical FormulaC8H7NS
Average Molecular Weight149.213
Monoisotopic Molecular Weight149.029919919
IUPAC Name2-methyl-1,3-benzothiazole
Traditional Name2-methylbenzothiazole
CAS Registry Number120-75-2
SMILES
CC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChI KeyDXYYSGDWQCSKKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility366.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.224 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP2.95ALOGPS
logP2.24ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.57 m³·mol⁻¹ChemAxon
Polarizability15.91 ųChemAxon
Number of Rings2ChemAxon
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]+129.78431661259
DarkChem[M-H]-126.23531661259
DeepCCS[M+H]+126.86130932474
DeepCCS[M-H]-123.93530932474
DeepCCS[M-2H]-160.66130932474
DeepCCS[M+Na]+135.60430932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylbenzothiazoleCC1=NC2=CC=CC=C2S11931.1Standard polar33892256
2-MethylbenzothiazoleCC1=NC2=CC=CC=C2S11313.1Standard non polar33892256
2-MethylbenzothiazoleCC1=NC2=CC=CC=C2S11292.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzothiazole EI-B (Non-derivatized)splash10-0002-1900000000-95997ad1e80c282fac322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzothiazole EI-B (Non-derivatized)splash10-0002-1900000000-95997ad1e80c282fac322018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-2b420e18eaba11814b302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzothiazole 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 - 2-Methylbenzothiazole LC-ESI-ITFT , positive-QTOFsplash10-0udi-0900000000-2c7e990f827e3374824f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methylbenzothiazole LC-ESI-ITFT , positive-QTOFsplash10-0zfr-0900000000-0642f1f823df4355f0c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methylbenzothiazole LC-ESI-ITFT , positive-QTOFsplash10-0zfr-0900000000-f8125e83cdc1af8ae5ba2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methylbenzothiazole LC-ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-95a41d5625102326fbf82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methylbenzothiazole LC-ESI-QFT , positive-QTOFsplash10-0udi-0900000000-15bfcf23c1f91eadcdcf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methylbenzothiazole 35V, Positive-QTOFsplash10-0udi-0900000000-b28d6512ec18392efeaa2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-bcec9a5834867bdc32ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-dc0518ed4b6c40e6628f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 40V, Positive-QTOFsplash10-0a4i-3900000000-706b40d40a8fd33e2d892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 10V, Negative-QTOFsplash10-0002-0900000000-46a56bca7487765c7b7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 20V, Negative-QTOFsplash10-0002-0900000000-9909529715c4b9a89cb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 40V, Negative-QTOFsplash10-0a4i-2900000000-973379950f28adecf1ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 10V, Negative-QTOFsplash10-0002-0900000000-3562640e821f8add3ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 20V, Negative-QTOFsplash10-0002-0900000000-3562640e821f8add3ef42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 40V, Negative-QTOFsplash10-0002-0900000000-10862a151048714e4ec72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 10V, Positive-QTOFsplash10-0udi-0900000000-a41eaf40cec954bac8eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 20V, Positive-QTOFsplash10-0udi-0900000000-180e4e5af2bec318ebd42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzothiazole 40V, Positive-QTOFsplash10-006t-9600000000-d5502526979a42de1dbc2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010990
KNApSAcK IDNot Available
Chemspider ID8138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8446
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1178931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .