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Showing metabocard for 2-(2-Thienyl)furan (HMDB0029715)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:13 UTC
Update Date2023-02-21 17:19:06 UTC
HMDB IDHMDB0029715
Secondary Accession Numbers
  • HMDB29715
Metabolite Identification
Common Name2-(2-Thienyl)furan
Description2-(2-Thienyl)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. Based on a literature review very few articles have been published on 2-(2-Thienyl)furan.
Structure
Data?1676999946
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029715 (2-(2-Thienyl)furan)


  Mrv0541 02241218092D          

 10 11  0  0  0  0            999 V2000
   -0.8661    0.6598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029715 (2-(2-Thienyl)furan)

HMDB0029715
     RDKit          3D
2-(2-Thienyl)furan
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9161   -0.4144   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.9544   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    1.3046   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.2728   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2818   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.7429    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.4399    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8775    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.6469   -0.1877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.8486   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.0137   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.6046   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.7736    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.1861    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.3549    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.8783   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
Download

3D SDF for HMDB0029715 (2-(2-Thienyl)furan)


  Mrv0541 02241218092D          

 10 11  0  0  0  0            999 V2000
   -0.8661    0.6598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029715

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CC=C1C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

> <INCHI_KEY>
RVYKTPRETIBSPK-UHFFFAOYSA-N

> <FORMULA>
C8H6OS

> <MOLECULAR_WEIGHT>
150.198

> <EXACT_MASS>
150.013935504

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.405766157565036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiophen-2-yl)furan

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4578658616666664

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4460681850530457

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
40.475

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiophen-2-yl)furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029715 (2-(2-Thienyl)furan)

HMDB0029715
     RDKit          3D
2-(2-Thienyl)furan
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.9161   -0.4144   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.9544   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    1.3046   -0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.2728   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2818   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.7429    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.4399    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.8775    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.6469   -0.1877 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.8486   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.0137   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.6046   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.7736    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103   -1.1861    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.3549    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.8783   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4 10  2  0
 10  1  1  0
  9  5  1  0
  1 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 10 16  1  0
M  END
Download

PDB for HMDB0029715 (2-(2-Thienyl)furan)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -1.617   1.232   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -3.157   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.157  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.617  -1.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.692   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.847   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.770   1.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.157   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.157  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.770  -1.232   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0029715 (2-(2-Thienyl)furan)

COMPND    HMDB0029715
HETATM    1  C1  UNL     1      -2.916  -0.414  -0.365  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.843   0.954  -0.534  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.601   1.305  -0.459  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.821   0.273  -0.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.635   0.282  -0.110  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.515  -0.743   0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.810  -0.440   0.194  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.165   0.878   0.058  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.653   1.647  -0.188  1.00  0.00           S  
HETATM   10  C8  UNL     1      -1.625  -0.849  -0.184  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.827  -1.014  -0.376  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.699   1.605  -0.701  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.117  -1.774   0.202  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.610  -1.186   0.368  1.00  0.00           H  
HETATM   15  H5  UNL     1       4.147   1.355   0.092  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.320  -1.878  -0.021  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   10   10
CONECT    5    6    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT   10   16
END
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SMILES for HMDB0029715 (2-(2-Thienyl)furan)

O1C=CC=C1C1=CC=CS1
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INCHI for HMDB0029715 (2-(2-Thienyl)furan)

InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Furanyl)thiopheneHMDB
Chemical FormulaC8H6OS
Average Molecular Weight150.198
Monoisotopic Molecular Weight150.013935504
IUPAC Name2-(thiophen-2-yl)furan
Traditional Name2-(thiophen-2-yl)furan
CAS Registry Number27521-80-8
SMILES
O1C=CC=C1C1=CC=CS1
InChI Identifier
InChI=1S/C8H6OS/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
InChI KeyRVYKTPRETIBSPK-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
  • Thiophene
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility230.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.05ALOGPS
logP2.46ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.48 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings2ChemAxon
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]+128.84231661259
DarkChem[M-H]-125.33631661259
DeepCCS[M+H]+132.5730932474
DeepCCS[M-H]-130.33630932474
DeepCCS[M-2H]-166.02130932474
DeepCCS[M+Na]+140.36430932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-125.932859911
AllCCS[M+HCOO]-127.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Thienyl)furanO1C=CC=C1C1=CC=CS11841.0Standard polar33892256
2-(2-Thienyl)furanO1C=CC=C1C1=CC=CS11216.1Standard non polar33892256
2-(2-Thienyl)furanO1C=CC=C1C1=CC=CS11256.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Thienyl)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-(2-Thienyl)furan 10V, Positive-QTOFsplash10-0udi-0900000000-77d26c2bc620c27f388c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 20V, Positive-QTOFsplash10-0udi-0900000000-2c4618b3a4ee2b8f855f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 40V, Positive-QTOFsplash10-0udi-1900000000-559b5855c417f1469ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 10V, Negative-QTOFsplash10-0002-0900000000-ec73ca7ba8d5648b558b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 20V, Negative-QTOFsplash10-0002-0900000000-930be8a6e9661494656e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 40V, Negative-QTOFsplash10-0a4i-9000000000-ab1bb8d914b7ad15e6622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 10V, Positive-QTOFsplash10-0udi-0900000000-78f120c7a437a81799172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 20V, Positive-QTOFsplash10-0udi-0900000000-233930686c3824dce5442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 40V, Positive-QTOFsplash10-053r-9700000000-c2facac3c8287d3a13a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 10V, Negative-QTOFsplash10-0002-0900000000-715920eb6d563d104dea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 20V, Negative-QTOFsplash10-0002-0900000000-189b8eee4062d05c6ac02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Thienyl)furan 40V, Negative-QTOFsplash10-001j-5900000000-3b22e462b49d042135492021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000909
KNApSAcK IDNot Available
Chemspider ID458712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526176
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1811001
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.. .