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Showing metabocard for 2-Ethoxybutane (HMDB0031326)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:20 UTC
Update Date2023-02-21 17:20:23 UTC
HMDB IDHMDB0031326
Secondary Accession Numbers
  • HMDB31326
Metabolite Identification
Common Name2-Ethoxybutane
Description2-Ethoxybutane 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. 2-Ethoxybutane is a berry, floral, and woody tasting compound. Based on a literature review very few articles have been published on 2-Ethoxybutane.
Structure
Data?1677000023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031326 (2-Ethoxybutane)


  Mrv0541 05061305522D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031326 (2-Ethoxybutane)

HMDB0031326
     RDKit          3D
2-Ethoxybutane
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3104   -0.8754   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5551   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6782   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.3795   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.6946    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.6184   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.0367    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.0547    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.5509   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -1.1118    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.7232   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2769    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.0844    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.8593    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.5632   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.6691   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.5213   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.1685   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.9100    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.2146    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.4212   -0.6952 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0031326 (2-Ethoxybutane)


  Mrv0541 05061305522D          

  7  6  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031326

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
VSCUCHUDCLERMY-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.060675409570097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxybutane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.777262764

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140530095902485

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.452499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane, 2-ethoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031326 (2-Ethoxybutane)

HMDB0031326
     RDKit          3D
2-Ethoxybutane
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3104   -0.8754   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.5551   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.6782   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892    0.3795   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.6946    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.6184   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -1.0367    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.0547    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -1.5509   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -1.1118    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.7232   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2769    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.0844    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.8593    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.5632   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.6691   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.5213   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.1685   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.9100    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.2146    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.4212   -0.6952 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
  4  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0031326 (2-Ethoxybutane)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031326 (2-Ethoxybutane)

COMPND    HMDB0031326
HETATM    1  C1  UNL     1       2.310  -0.875  -0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.103   0.555  -0.525  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.842   0.678  -1.045  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.189   0.379  -0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.964   1.695   0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.086  -0.618  -0.847  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.257  -1.037   0.005  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.403  -1.055   0.008  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.897  -1.551  -0.867  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.779  -1.112   0.865  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.817   0.723  -1.365  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.329   1.277   0.285  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.137   0.084   0.838  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.231   1.859   1.083  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.375   2.563  -0.300  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.868   1.669  -0.637  1.00  0.00           H  
HETATM   17  H10 UNL     1      -0.490  -1.521  -1.050  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.450  -0.168  -1.776  1.00  0.00           H  
HETATM   19  H12 UNL     1      -1.967  -1.910   0.631  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.703  -0.215   0.581  1.00  0.00           H  
HETATM   21  H14 UNL     1      -3.038  -1.421  -0.695  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6   13
CONECT    5   14   15   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0031326 (2-Ethoxybutane)

CCOC(C)CC
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INCHI for HMDB0031326 (2-Ethoxybutane)

InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-butaneHMDB
Ether, sec-butyl ethylHMDB
Ethyl sec-butyl etherHMDB
FEMA 3131HMDB
Sec-butyl ethyl etherHMDB
Sec-C4H9OC2H5HMDB
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Name2-ethoxybutane
Traditional Namebutane, 2-ethoxy-
CAS Registry Number2679-87-0
SMILES
CCOC(C)CC
InChI Identifier
InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
InChI KeyVSCUCHUDCLERMY-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 application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point81.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2452 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.904 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.79 g/LALOGPS
logP2.08ALOGPS
logP1.78ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.45 m³·mol⁻¹ChemAxon
Polarizability13.06 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]+121.30931661259
DarkChem[M-H]-116.66331661259
DeepCCS[M+H]+130.34130932474
DeepCCS[M-H]-128.36930932474
DeepCCS[M-2H]-164.02530932474
DeepCCS[M+Na]+138.64430932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthoxybutaneCCOC(C)CC788.0Standard polar33892256
2-EthoxybutaneCCOC(C)CC639.9Standard non polar33892256
2-EthoxybutaneCCOC(C)CC636.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethoxybutane EI-B (Non-derivatized)splash10-0092-9000000000-b8ba01cb7741b231a6e82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethoxybutane EI-B (Non-derivatized)splash10-0092-9000000000-b8ba01cb7741b231a6e82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxybutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-ad786bb4f8a1013435432017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethoxybutane 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-Ethoxybutane 10V, Positive-QTOFsplash10-0udi-4900000000-fe4363cf634211586a2f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 20V, Positive-QTOFsplash10-0a4i-9200000000-27a1475f30b317c782dc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 40V, Positive-QTOFsplash10-0a4i-9000000000-e771e28400d59ae87f002016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 10V, Negative-QTOFsplash10-0udi-2900000000-a90d7afbfe5b433a2fd42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 20V, Negative-QTOFsplash10-0uk9-9500000000-27785a4a3f10f6d5906d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 40V, Negative-QTOFsplash10-0ab9-9000000000-a8ae00c8cae43577e0b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 10V, Negative-QTOFsplash10-00dl-9000000000-f577b6cf96fed887c2ba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 20V, Negative-QTOFsplash10-0007-9000000000-a452c066a9e4d657d6372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 40V, Negative-QTOFsplash10-0006-9000000000-4dc896bf3902b5fe2cda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 10V, Positive-QTOFsplash10-0a4i-9000000000-f342394389c4a3ef668b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 20V, Positive-QTOFsplash10-0a4i-9000000000-7648820e46fa28b57c742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethoxybutane 40V, Positive-QTOFsplash10-0a4l-9000000000-65ddf5973112768ed50f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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
  • 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 IDFDB003388
KNApSAcK IDNot Available
Chemspider ID16628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17586
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013341
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.. .