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Showing metabocard for 2-(Ethoxymethyl)furan (HMDB0040445)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:13 UTC
Update Date2023-02-21 17:28:16 UTC
HMDB IDHMDB0040445
Secondary Accession Numbers
  • HMDB40445
Metabolite Identification
Common Name2-(Ethoxymethyl)furan
Description2-(Ethoxymethyl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Ethoxymethyl)furan is a sweet and spicy tasting compound. Based on a literature review a small amount of articles have been published on 2-(Ethoxymethyl)furan.
Structure
Data?1677000496
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040445 (2-(Ethoxymethyl)furan)


  Mrv0541 05061311502D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    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
    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    1.9393    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040445 (2-(Ethoxymethyl)furan)

HMDB0040445
     RDKit          3D
2-(Ethoxymethyl)furan
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7105    1.2228    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.2257    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    0.0982   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.8184   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.4181   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -1.2812   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4631    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.8293    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.8045   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.7176    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    1.8374    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.8784    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.7853    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.4954    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.0097   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.8202   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -2.3518   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -0.8404    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.6790    0.7718 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0040445 (2-(Ethoxymethyl)furan)


  Mrv0541 05061311502D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    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
    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    1.9393    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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040445

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
BHGBNDNKYPEAAT-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.1531

> <EXACT_MASS>
126.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.968834092025023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethoxymethyl)furan

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2660771509999997

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.367746008229869

> <JCHEM_POLAR_SURFACE_AREA>
22.37

> <JCHEM_REFRACTIVITY>
34.7646

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxymethyl-furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040445 (2-(Ethoxymethyl)furan)

HMDB0040445
     RDKit          3D
2-(Ethoxymethyl)furan
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.7105    1.2228    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.2257    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    0.0982   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.8184   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.4181   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -1.2812   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4631    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.8293    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.8045   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    0.7176    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    1.8374    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    1.8784    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.7853    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.4954    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.0097   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.8202   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -2.3518   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -0.8404    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.6790    0.7718 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

PDB for HMDB0040445 (2-(Ethoxymethyl)furan)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    9                                                       
CONECT    6    7    8                                                       
CONECT    7    4    6    9                                                  
CONECT    8    2    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040445 (2-(Ethoxymethyl)furan)

COMPND    HMDB0040445
HETATM    1  C1  UNL     1      -2.711   1.223   0.985  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.608   0.226   0.675  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.409   0.098  -0.693  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.397  -0.818  -0.916  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.912  -0.418  -0.341  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.968  -1.281  -0.022  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.960  -0.463   0.474  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.479   0.829   0.437  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.266   0.804  -0.052  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.658   0.718   1.260  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.356   1.837   1.845  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.921   1.878   0.097  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.874  -0.785   1.104  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.656   0.495   1.166  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.290  -1.010  -2.023  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.647  -1.820  -0.467  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.969  -2.352  -0.151  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.917  -0.840   0.812  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.057   1.679   0.772  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5   15   16
CONECT    5    6    6    9
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
END
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SMILES for HMDB0040445 (2-(Ethoxymethyl)furan)

CCOCC1=CC=CO1
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INCHI for HMDB0040445 (2-(Ethoxymethyl)furan)

InChI=1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Ethoxymethyl)-furanHMDB
2-Furfuryl ethyl etherHMDB
Ethyl furfuryl etherHMDB
Furfuryl ethyl etherMeSH, HMDB
Chemical FormulaC7H10O2
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
IUPAC Name2-(ethoxymethyl)furan
Traditional Name2-ethoxymethyl-furan
CAS Registry Number6270-56-0
SMILES
CCOCC1=CC=CO1
InChI Identifier
InChI=1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3
InChI KeyBHGBNDNKYPEAAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point149.00 to 150.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.519 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.52 g/LALOGPS
logP1.48ALOGPS
logP1.27ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.76 m³·mol⁻¹ChemAxon
Polarizability13.97 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]+125.24631661259
DarkChem[M-H]-122.35531661259
DeepCCS[M+H]+132.09530932474
DeepCCS[M-H]-130.18130932474
DeepCCS[M-2H]-165.84830932474
DeepCCS[M+Na]+140.40930932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Ethoxymethyl)furanCCOCC1=CC=CO11188.1Standard polar33892256
2-(Ethoxymethyl)furanCCOCC1=CC=CO1897.3Standard non polar33892256
2-(Ethoxymethyl)furanCCOCC1=CC=CO1894.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fe84f3147812a043c9122017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Ethoxymethyl)furan 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-(Ethoxymethyl)furan 10V, Positive-QTOFsplash10-004i-1900000000-b41a3f1516fd465a71662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 20V, Positive-QTOFsplash10-004i-6900000000-fbdf9d4dcfe06c27a94b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 40V, Positive-QTOFsplash10-0a4i-9000000000-24e4bb7b04a9e8bba9762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 10V, Negative-QTOFsplash10-004i-1900000000-becfad340ce5e85e9f9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 20V, Negative-QTOFsplash10-004i-8900000000-81c98afc112302893abe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 40V, Negative-QTOFsplash10-014i-9000000000-1c7b06cb8995d434bf362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 10V, Positive-QTOFsplash10-001i-9000000000-864fbce6594521c4d9ba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 20V, Positive-QTOFsplash10-001i-9000000000-4c822dd611792de3bc162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 40V, Positive-QTOFsplash10-001i-9000000000-d0744d8d42dab4b6ba9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 10V, Negative-QTOFsplash10-001i-9200000000-55d6a73c02d9eb3098992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 20V, Negative-QTOFsplash10-00lr-9000000000-314d5787a80486320da42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Ethoxymethyl)furan 40V, Negative-QTOFsplash10-014i-9000000000-b543fd7ba61b7a8567422021-09-25Wishart 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 IDFDB020196
KNApSAcK IDNot Available
Chemspider ID72666
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80455
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1435451
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.. .