Hmdb loader

Showing metabocard for 1-Ethoxy-3-methyl-2-butene (HMDB0038052)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:20:05 UTC
Update Date2023-02-21 17:26:19 UTC
HMDB IDHMDB0038052
Secondary Accession Numbers
  • HMDB38052
Metabolite Identification
Common Name1-Ethoxy-3-methyl-2-butene
Description1-Ethoxy-3-methyl-2-butene belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1-Ethoxy-3-methyl-2-butene is a fruity, grassy, and green tasting compound. Based on a literature review very few articles have been published on 1-Ethoxy-3-methyl-2-butene.
Structure
Data?1677000379
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)


  Mrv0541 05061310122D          

  8  7  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

HMDB0038052
     RDKit          3D
1-Ethoxy-3-methyl-2-butene
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5230   -0.2977    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.8970    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.1023   -0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.5314   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.5342    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.1857    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.0483   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.1659    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.7715    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.7879    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.4506   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.9354   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.8576    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.5264   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.1824   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.1674    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.9147   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.4378   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.4286   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.1255    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.7005    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.1079    2.2404 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  3
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)


  Mrv0541 05061310122D          

  8  7  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038052

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3

> <INCHI_KEY>
HPMSQLYFMOOLKS-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.297115787883364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethoxy-3-methylbut-2-ene

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.8426034793333343

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148131147519682

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
36.87930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-3-methylbut-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

HMDB0038052
     RDKit          3D
1-Ethoxy-3-methyl-2-butene
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5230   -0.2977    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.8970    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.1023   -0.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.5314   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.5342    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    0.1857    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.0483   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.1659    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.7715    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.7879    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.4506   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.9354   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.8576    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.5264   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.1824   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.1674    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.9147   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.4378   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.4286   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    1.1255    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.7005    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.1079    2.2404 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  3
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    2    3    5                                                  
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

COMPND    HMDB0038052
HETATM    1  C1  UNL     1       3.523  -0.298   0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.134  -0.897   0.202  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.529  -0.102  -0.754  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.245  -0.531  -1.078  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.660  -0.534   0.077  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.752   0.186   0.103  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.132   1.048  -1.045  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.653   0.166   1.287  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.995  -0.772   1.345  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.365   0.788   0.601  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.124  -0.451  -0.473  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.308  -1.935  -0.150  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.613  -0.858   1.184  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.281  -1.526  -1.605  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.141   0.182  -1.832  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.387  -1.167   0.927  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.445   1.915  -1.154  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.157   0.438  -1.988  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.165   1.429  -0.922  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.205   1.125   1.338  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.352  -0.700   1.250  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.069   0.108   2.240  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5   14   15
CONECT    5    6    6   16
CONECT    6    7    8
CONECT    7   17   18   19
CONECT    8   20   21   22
END
Download

SMILES for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

CCOCC=C(C)C
Download

INCHI for HMDB0038052 (1-Ethoxy-3-methyl-2-butene)

InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Ethoxy-3-methyl-2-butene, 9ciHMDB
Ether, ethyl 3-methyl-2-butenylHMDB
Ethyl 3-methyl-2-butenyl etherHMDB
Prenyl ethyl etherHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name1-ethoxy-3-methylbut-2-ene
Traditional Name1-ethoxy-3-methylbut-2-ene
CAS Registry Number22094-00-4
SMILES
CCOCC=C(C)C
InChI Identifier
InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3
InChI KeyHPMSQLYFMOOLKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Point120.00 to 121.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1009 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.393 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.21 g/LALOGPS
logP2.55ALOGPS
logP1.84ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.88 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings0ChemAxon
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]+125.21431661259
DarkChem[M-H]-120.65131661259
DeepCCS[M+H]+131.39430932474
DeepCCS[M-H]-129.36430932474
DeepCCS[M-2H]-165.24630932474
DeepCCS[M+Na]+139.94130932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethoxy-3-methyl-2-buteneCCOCC=C(C)C1187.6Standard polar33892256
1-Ethoxy-3-methyl-2-buteneCCOCC=C(C)C784.0Standard non polar33892256
1-Ethoxy-3-methyl-2-buteneCCOCC=C(C)C823.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-7f87db491c461805e3092017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethoxy-3-methyl-2-butene 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 - 1-Ethoxy-3-methyl-2-butene 10V, Positive-QTOFsplash10-014i-3900000000-05aabb3efd5534661d402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Positive-QTOFsplash10-014i-9100000000-7f5a5b21770087809e5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Positive-QTOFsplash10-0gb9-9000000000-73cc56945a8a1177442c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Negative-QTOFsplash10-03di-2900000000-b90c32c99362c251c0a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Negative-QTOFsplash10-03dj-9500000000-0dafbf6ef0a184b533e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Negative-QTOFsplash10-0002-9000000000-3d86f8b39e433985f16b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Positive-QTOFsplash10-014i-9000000000-4f2a82642c17854348122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Positive-QTOFsplash10-014i-9000000000-a8c53dc5b6be6dfec2c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Positive-QTOFsplash10-0006-9000000000-36246e738e0184daff692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 10V, Negative-QTOFsplash10-0002-9000000000-a450976bbdfdf91cdfdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 20V, Negative-QTOFsplash10-0005-9000000000-1e5859ee068ed556ea3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxy-3-methyl-2-butene 40V, Negative-QTOFsplash10-0005-9000000000-ddc0aaa705bdcbf94ae12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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
  • 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 IDFDB017263
KNApSAcK IDNot Available
Chemspider ID4576450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463936
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038271
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.. .