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Showing metabocard for 5-Ethoxythiazole (HMDB0302893)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:32:03 UTC
Update Date2021-09-23 21:32:03 UTC
HMDB IDHMDB0302893
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Ethoxythiazole
Description5-ethoxythiazole is a member of the class of compounds known as alkyl aryl ethers. Alkyl aryl ethers 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. 5-ethoxythiazole is slightly soluble (in water) and a moderately basic compound (based on its pKa). 5-ethoxythiazole can be found in guava, which makes 5-ethoxythiazole a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302893 (5-Ethoxythiazole)


  Mrv1533007131513472D          

  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
    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
  2  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 HMDB0302893 (5-Ethoxythiazole)

HMDB0302893
     RDKit          3D
5-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0304   -0.1811   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.7873    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.3096    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.0575    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.0452   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -1.0026   -0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0860   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    1.1167    0.4230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.3281   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.0187   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.5163   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.9271    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    1.8196    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -1.9415   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.2734   -0.7802 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
  5 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0302893 (5-Ethoxythiazole)


  Mrv1533007131513472D          

  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
    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
  2  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>
HMDB0302893

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CN=CS1

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

> <INCHI_KEY>
CAYSHAOATVWHSR-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024835023

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.93661390776278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9971712569999996

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.020482428580257

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
31.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302893 (5-Ethoxythiazole)

HMDB0302893
     RDKit          3D
5-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0304   -0.1811   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.7873    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.3096    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.0575    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.0452   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -1.0026   -0.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0860   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    1.1167    0.4230 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.3281   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.0187   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -0.5163   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    0.9271    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    1.8196    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -1.9415   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.2734   -0.7802 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
  5 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0302893 (5-Ethoxythiazole)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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       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    2                                                            
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    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 HMDB0302893 (5-Ethoxythiazole)

COMPND    HMDB0302893
HETATM    1  C1  UNL     1      -2.030  -0.181  -0.591  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.620   0.787   0.493  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.474   0.310   1.137  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.750   0.057   0.532  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.227  -1.045  -0.125  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.430  -1.003  -0.596  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.168   0.086  -0.437  1.00  0.00           C  
HETATM    8  S1  UNL     1       2.117   1.117   0.423  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.730   0.328  -1.289  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.589  -1.019  -0.092  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.105  -0.516  -1.096  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.448   0.927   1.240  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.476   1.820   0.072  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.577  -1.942  -0.234  1.00  0.00           H  
HETATM   15  H7  UNL     1       4.203   0.273  -0.780  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   14
CONECT    6    7    7
CONECT    7    8   15
END
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SMILES for HMDB0302893 (5-Ethoxythiazole)

CCOC1=CN=CS1
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INCHI for HMDB0302893 (5-Ethoxythiazole)

InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H7NOS
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024835023
IUPAC Name5-ethoxy-1,3-thiazole
Traditional Name5-ethoxy-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCOC1=CN=CS1
InChI Identifier
InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3
InChI KeyCAYSHAOATVWHSR-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP1.16ALOGPS
logP1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.64 m³·mol⁻¹ChemAxon
Polarizability12.94 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
AllCCS[M+H]+126.33432859911
AllCCS[M+H-H2O]+121.6932859911
AllCCS[M+Na]+131.91932859911
AllCCS[M+NH4]+130.66832859911
AllCCS[M-H]-126.39632859911
AllCCS[M+Na-2H]-129.09732859911
AllCCS[M+HCOO]-132.09632859911
DeepCCS[M+H]+129.1930932474
DeepCCS[M-H]-127.24830932474
DeepCCS[M-2H]-162.75830932474
DeepCCS[M+Na]+137.07930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.3337 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1531.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid446.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid299.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid372.1 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 Acid580.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)225.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid931.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid311.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1161.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid311.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate628.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA428.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water139.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB006721
KNApSAcK IDNot Available
Chemspider ID493954
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound568152
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 ReferencesNot Available