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Showing metabocard for 5-Methoxy-2-methylthiazole (HMDB0037178)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:09 UTC
Update Date2023-02-21 17:25:42 UTC
HMDB IDHMDB0037178
Secondary Accession Numbers
  • HMDB37178
Metabolite Identification
Common Name5-Methoxy-2-methylthiazole
Description5-Methoxy-2-methylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 5-Methoxy-2-methylthiazole is a cabbage, green, and sulfurous tasting compound. Based on a literature review very few articles have been published on 5-Methoxy-2-methylthiazole.
Structure
Data?1677000342
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037178 (5-Methoxy-2-methylthiazole)


  Mrv0541 05061309372D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0037178 (5-Methoxy-2-methylthiazole)

HMDB0037178
     RDKit          3D
5-Methoxy-2-methylthiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.0945   -0.0051    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.2987   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.1370   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.0181   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.9392   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.2215    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.5308    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.2672    0.1123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    0.2855    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -0.8621    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    0.8668    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.9800   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.1068   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.0385    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.6219    0.6110 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0037178 (5-Methoxy-2-methylthiazole)


  Mrv0541 05061309372D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037178

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CN=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3

> <INCHI_KEY>
KNHWRHAKUZHDQP-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.015245557433724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-2-methyl-1,3-thiazole

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.7634280329999998

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.641055022342271

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
31.3302

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazole, 5-methoxy-2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037178 (5-Methoxy-2-methylthiazole)

HMDB0037178
     RDKit          3D
5-Methoxy-2-methylthiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.0945   -0.0051    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.2987   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.1370   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.0181   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.9392   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.2215    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.5308    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.2672    0.1123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    0.2855    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -0.8621    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068    0.8668    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    1.9800   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.1068   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.0385    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.6219    0.6110 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0037178 (5-Methoxy-2-methylthiazole)

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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    5    6                                                       
CONECT    4    1    6    8                                                  
CONECT    5    3    7    8                                                  
CONECT    6    3    4                                                       
CONECT    7    2    5                                                       
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0037178 (5-Methoxy-2-methylthiazole)

COMPND    HMDB0037178
HETATM    1  C1  UNL     1      -3.095  -0.005   0.499  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.204  -0.299  -0.581  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.825  -0.137  -0.352  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.089   1.018  -0.455  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.186   0.939  -0.195  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.713  -0.222   0.150  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.156  -0.531   0.491  1.00  0.00           C  
HETATM    8  S1  UNL     1       0.364  -1.267   0.112  1.00  0.00           S  
HETATM    9  H1  UNL     1      -4.076   0.285   0.084  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.161  -0.862   1.193  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.707   0.867   1.060  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.584   1.980  -0.751  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.747  -0.107  -0.336  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.322  -0.038   1.469  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.251  -1.622   0.611  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   13   14   15
END
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SMILES for HMDB0037178 (5-Methoxy-2-methylthiazole)

COC1=CN=C(C)S1
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INCHI for HMDB0037178 (5-Methoxy-2-methylthiazole)

InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-methoxythiazoleHMDB
5-Methoxy-2-methyl-thiazoleHMDB
5-Methoxy-2-methylthiazole, 9ciHMDB
FEMA 3192HMDB
Chemical FormulaC5H7NOS
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
IUPAC Name5-methoxy-2-methyl-1,3-thiazole
Traditional Namethiazole, 5-methoxy-2-methyl-
CAS Registry Number38205-64-0
SMILES
COC1=CN=C(C)S1
InChI Identifier
InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
InChI KeyKNHWRHAKUZHDQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • Alkyl aryl ether
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.17 g/LALOGPS
logP1.18ALOGPS
logP0.76ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability13.02 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]+124.46731661259
DarkChem[M-H]-121.92531661259
DeepCCS[M+H]+132.15230932474
DeepCCS[M-H]-129.98130932474
DeepCCS[M-2H]-165.62530932474
DeepCCS[M+Na]+140.49930932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-132.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.46 minutes32390414
Predicted by Siyang on May 30, 202211.8662 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.69 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid69.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1394.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid439.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid290.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid378.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid468.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)256.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid919.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid282.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1040.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid320.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate532.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA488.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water138.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methoxy-2-methylthiazoleCOC1=CN=C(C)S11486.8Standard polar33892256
5-Methoxy-2-methylthiazoleCOC1=CN=C(C)S1989.2Standard non polar33892256
5-Methoxy-2-methylthiazoleCOC1=CN=C(C)S11018.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9700000000-06595ede787f049a69e32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxy-2-methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Positive-QTOFsplash10-001i-0900000000-7a6bf751068f126c710a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Positive-QTOFsplash10-001i-0900000000-2e1500c92f6ca5ec350d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Positive-QTOFsplash10-0zmi-9200000000-8aa581bb0c848096d2362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Negative-QTOFsplash10-004i-2900000000-3a884f16e9596a504bea2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Negative-QTOFsplash10-0fba-9400000000-470d7d5201face47c2d22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-9605986ccac14ba5af992016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Positive-QTOFsplash10-001i-0900000000-03c5da075eb64de4927a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Positive-QTOFsplash10-001i-5900000000-741a3e3035fdf9f8d06f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Positive-QTOFsplash10-0a4i-9000000000-4f2dcc1b3cde537d46ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 10V, Negative-QTOFsplash10-004i-0900000000-032171d9252ea8f1cdb62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 20V, Negative-QTOFsplash10-004l-9400000000-7dbfb2ebc8f4ddc178372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxy-2-methylthiazole 40V, Negative-QTOFsplash10-0006-9000000000-b50aec71fabd8775e2342021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016176
KNApSAcK IDNot Available
Chemspider ID55827
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .