Hmdb loader

Showing metabocard for 2-Ethoxythiazole (HMDB0041282)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:57:12 UTC
Update Date2023-02-21 17:28:37 UTC
HMDB IDHMDB0041282
Secondary Accession Numbers
  • HMDB41282
Metabolite Identification
Common Name2-Ethoxythiazole
Description2-Ethoxythiazole belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 2-Ethoxythiazole is a burnt, meat, and musty tasting compound. Based on a literature review very few articles have been published on 2-Ethoxythiazole.
Structure
Data?1677000517
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041282 (2-Ethoxythiazole)


  Mrv0541 05061312322D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.9803   -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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  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
Download

3D MOL for HMDB0041282 (2-Ethoxythiazole)

HMDB0041282
     RDKit          3D
2-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9528    0.0627    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.0974   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.3045    0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.2525    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.7337    0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6400    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.4930    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.3725   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.0154    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7570    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.0098   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1603   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.5692   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.4465    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.7553   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0041282 (2-Ethoxythiazole)


  Mrv0541 05061312322D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.9803   -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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  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>
HMDB0041282

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3

> <INCHI_KEY>
NDUWJHRKDYXRAD-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.03232687568015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-1,3-thiazole

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.515425290333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.47036224566080687

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
31.9515

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041282 (2-Ethoxythiazole)

HMDB0041282
     RDKit          3D
2-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9528    0.0627    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.0974   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.3045    0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.2525    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.7337    0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6400    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.4930    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.3725   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.0154    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7570    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.0098   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1603   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.5692   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.4465    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.7553   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0041282 (2-Ethoxythiazole)

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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   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       1.830  -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      -0.186   1.175   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       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7    8                                                  
CONECT    6    3    5                                                       
CONECT    7    2    5                                                       
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0041282 (2-Ethoxythiazole)

COMPND    HMDB0041282
HETATM    1  C1  UNL     1       2.953   0.063   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.496  -0.097  -0.384  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.718   0.304   0.715  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.688   0.252   0.600  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.472  -0.734   0.996  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.762  -0.640   0.822  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.241   0.493   0.229  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.797   1.372  -0.050  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.094   1.015   0.565  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.248  -0.757   0.705  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.599   0.010  -0.896  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.270  -1.160  -0.591  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.323   0.569  -1.252  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.451  -1.446   1.142  1.00  0.00           H  
HETATM   15  H7  UNL     1      -4.290   0.755  -0.002  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   15
END
Download

SMILES for HMDB0041282 (2-Ethoxythiazole)

CCOC1=NC=CS1
Download

INCHI for HMDB0041282 (2-Ethoxythiazole)

InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-thiazoleHMDB
2-Thiazolyl ethyl etherHMDB
Ethyl 2-thiazolyl etherHMDB
FEMA 3340HMDB
Chemical FormulaC5H7NOS
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
IUPAC Name2-ethoxy-1,3-thiazole
Traditional Name2-ethoxy-1,3-thiazole
CAS Registry Number15679-19-3
SMILES
CCOC1=NC=CS1
InChI Identifier
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
InChI KeyNDUWJHRKDYXRAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Point157.00 to 160.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.624 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
logP1.49ALOGPS
logP1.52ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.95 m³·mol⁻¹ChemAxon
Polarizability13.03 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]+122.77931661259
DarkChem[M-H]-119.95831661259
DeepCCS[M+H]+129.94330932474
DeepCCS[M-H]-127.97130932474
DeepCCS[M-2H]-163.46330932474
DeepCCS[M+Na]+137.82530932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.532859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-131.532859911

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, 2022.3.43 minutes32390414
Predicted by Siyang on May 30, 202210.9023 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.28 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid66.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1204.5 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 Acid130.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid269.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid93.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid411.0 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 Acid461.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid875.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid250.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid817.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate421.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA474.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water81.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthoxythiazoleCCOC1=NC=CS11372.9Standard polar33892256
2-EthoxythiazoleCCOC1=NC=CS1932.9Standard non polar33892256
2-EthoxythiazoleCCOC1=NC=CS1977.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxythiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdl-9400000000-5b26344d9ab5717908da2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxythiazole 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 - 2-Ethoxythiazole 10V, Positive-QTOFsplash10-001i-6900000000-2509d5ba65931cd365db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 20V, Positive-QTOFsplash10-0ue9-2900000000-0e41d1da2b1817c88ff52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 40V, Positive-QTOFsplash10-00di-9000000000-8743f9a45cefb1b111592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 10V, Negative-QTOFsplash10-004i-4900000000-c925f59ba2c86a8841ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 20V, Negative-QTOFsplash10-05fr-9000000000-8a4c413f95187a518bb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 40V, Negative-QTOFsplash10-05o3-9000000000-9e93e0f68ce140ed08e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 10V, Positive-QTOFsplash10-001i-0900000000-7c769accc9aec33f8b2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 20V, Positive-QTOFsplash10-0ue9-1900000000-43a5263044e0ee7c1be42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 40V, Positive-QTOFsplash10-0a4i-9000000000-fe2dd4e71fd7f33864062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 10V, Negative-QTOFsplash10-056r-9500000000-2222a379a95595f8055c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 20V, Negative-QTOFsplash10-053r-9000000000-1f25bf76a2f6abb3c2122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxythiazole 40V, Negative-QTOFsplash10-001l-9000000000-467120122c06d0450fc22021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021198
KNApSAcK IDNot Available
Chemspider ID55689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022201
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.. .