Hmdb loader

Showing metabocard for 4-Methylthiazole (HMDB0033116)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:49 UTC
Update Date2023-02-21 17:23:05 UTC
HMDB IDHMDB0033116
Secondary Accession Numbers
  • HMDB33116
Metabolite Identification
Common Name4-Methylthiazole
Description4-Methylthiazole, also known as fema 3716, belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 4-Methylthiazole is a green, nutty, and roasted meat tasting compound. 4-methylthiazole has been detected, but not quantified, in several different foods, such as cereals and cereal products, coffee and coffee products, crustaceans, green vegetables, and nuts. This could make 4-methylthiazole a potential biomarker for the consumption of these foods. 4-Methylthiazole has been linked to the inborn metabolic disorders including celiac disease. A 1,3-thiazole substituted by a methyl group at position 4.
Structure
Data?1677000185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033116 (4-Methylthiazole)


  Mrv1652305261923592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033116 (4-Methylthiazole)

HMDB0033116
     RDKit          3D
4-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.5776   -0.4923    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.0557    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    1.2561    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.2142    0.1116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8682   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.3684   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.3290   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6183    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.0905    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.0466   -0.4726 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  1  0
  5  6  2  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
M  END
Download

3D SDF for HMDB0033116 (4-Methylthiazole)


  Mrv1652305261923592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033116

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

> <INCHI_KEY>
QMHIMXFNBOYPND-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.097993412197646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,3-thiazole

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.7634087653333332

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7448048933907576

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
25.8579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylthiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033116 (4-Methylthiazole)

HMDB0033116
     RDKit          3D
4-Methylthiazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.5776   -0.4923    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -0.0557    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    1.2561    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.2142    0.1116 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8682   -0.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -1.3684   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    0.3290   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.6183    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    2.0905    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.0466   -0.4726 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  1  0
  5  6  2  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
M  END
Download

PDB for HMDB0033116 (4-Methylthiazole)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4                                                       
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
Download

3D PDB for HMDB0033116 (4-Methylthiazole)

COMPND    HMDB0033116
HETATM    1  C1  UNL     1      -1.578  -0.492   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.126  -0.056   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.190   1.256   0.265  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.911   1.214   0.112  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.091  -0.440  -0.265  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.840  -0.868  -0.254  1.00  0.00           N  
HETATM    7  H1  UNL     1      -1.720  -1.368  -0.595  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.210   0.329  -0.416  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.892  -0.618   1.086  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.491   2.091   0.504  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.984  -1.047  -0.473  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4   10
CONECT    4    5
CONECT    5    6    6   11
END
Download

SMILES for HMDB0033116 (4-Methylthiazole)

CC1=CSC=N1
Download

INCHI for HMDB0033116 (4-Methylthiazole)

InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methyl thiazoleHMDB
4-Methyl-1,3-thiazoleHMDB
4-Methyl-5H-1,3-thiazoleHMDB
FEMA 3716HMDB
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
IUPAC Name4-methyl-1,3-thiazole
Traditional Name4-methylthiazole
CAS Registry Number693-95-8
SMILES
CC1=CSC=N1
InChI Identifier
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChI KeyQMHIMXFNBOYPND-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 134.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17460 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.97Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.36 g/LALOGPS
logP1.29ALOGPS
logP0.76ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)2.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.86 m³·mol⁻¹ChemAxon
Polarizability10.1 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]+115.02131661259
DarkChem[M-H]-107.85931661259
DeepCCS[M+H]+120.83330932474
DeepCCS[M-H]-118.90230932474
DeepCCS[M-2H]-154.58930932474
DeepCCS[M+Na]+129.05630932474
AllCCS[M+H]+117.932859911
AllCCS[M+H-H2O]+112.932859911
AllCCS[M+NH4]+122.732859911
AllCCS[M+Na]+124.132859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-126.032859911
AllCCS[M+HCOO]-130.232859911

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, 2022.2.49 minutes32390414
Predicted by Siyang on May 30, 202210.2342 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.67 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid120.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1054.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid410.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid148.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid291.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid319.8 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 Acid407.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)248.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid760.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid148.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid936.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate605.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA411.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water209.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylthiazoleCC1=CSC=N11255.2Standard polar33892256
4-MethylthiazoleCC1=CSC=N1793.3Standard non polar33892256
4-MethylthiazoleCC1=CSC=N1820.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methylthiazole EI-B (Non-derivatized)splash10-00dj-9000000000-6548e81d140752f9aa7b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylthiazole EI-B (Non-derivatized)splash10-00dj-9000000000-6548e81d140752f9aa7b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-3365a1451133968fdf9d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-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 - 4-Methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-93c84d5d0cade8e31a922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 20V, Positive-QTOFsplash10-0udi-1900000000-1ae733c747da10da96ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 40V, Positive-QTOFsplash10-0udi-9000000000-e138d70578ebadc8c2322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 10V, Negative-QTOFsplash10-0002-9000000000-aff1faf4c9ac4bfa1b3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 20V, Negative-QTOFsplash10-006t-9000000000-58913fe61cdf30c9e0902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-8ee31c0c6bade156e5e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 10V, Positive-QTOFsplash10-0udi-0900000000-c6b270500d467d426a6a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 20V, Positive-QTOFsplash10-0udi-9400000000-92d8fd57f1e1e12b4be92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 40V, Positive-QTOFsplash10-0udi-9000000000-3ba898bdcee1cd9d2a222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 10V, Negative-QTOFsplash10-0a4i-9000000000-0515ac1fa2be4b11f15e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 20V, Negative-QTOFsplash10-00xr-9000000000-c404a0405f4a178c14622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylthiazole 40V, Negative-QTOFsplash10-006t-9000000000-0363b0e435fe1fb552652021-09-25Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011116
KNApSAcK IDC00016314
Chemspider ID12224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12748
PDB IDNot Available
ChEBI ID35626
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037611
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.. .