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Showing metabocard for 2-Ethylbutanal (HMDB0031220)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:41 UTC
Update Date2023-02-21 17:20:06 UTC
HMDB IDHMDB0031220
Secondary Accession Numbers
  • HMDB31220
Metabolite Identification
Common Name2-Ethylbutanal
Description2-Ethylbutanal belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 2-Ethylbutanal is a sweet, cocoa, and ethereal tasting compound. 2-Ethylbutanal has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, fruits, mollusks, and potatos (Solanum tuberosum). This could make 2-ethylbutanal a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Ethylbutanal.
Structure
Data?1677000006
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031220 (2-Ethylbutanal)


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
    1.5395    1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031220 (2-Ethylbutanal)

HMDB0031220
     RDKit          3D
2-Ethylbutanal
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5079   -0.0486   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.6192    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.0831   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.4633    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.9022    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.7324    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.1287   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.1299    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.2106   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.3793    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.6483   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.6965    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.0685   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.1436   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.7308    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    1.7892   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.9131   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.4303   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.5786    0.5829 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
  3  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
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

3D SDF for HMDB0031220 (2-Ethylbutanal)


  Mrv1652305261923532D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
    1.5395    1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031220

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
UNNGUFMVYQJGTD-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.080824823612645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutanal

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7506974886666662

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.135373051140714

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02004745097427

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbutyraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031220 (2-Ethylbutanal)

HMDB0031220
     RDKit          3D
2-Ethylbutanal
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5079   -0.0486   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.6192    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.0831   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.4633    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.9022    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    0.7324    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.1287   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -1.1299    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    0.2106   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.3793    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.6483   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.6965    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.0685   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.1436   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.7308    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    1.7892   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.9131   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.4303   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.5786    0.5829 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
  3  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
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0031220 (2-Ethylbutanal)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   2.310   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       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206   0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    6    7                                                       
CONECT    6    3    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0031220 (2-Ethylbutanal)

COMPND    HMDB0031220
HETATM    1  C1  UNL     1       2.508  -0.049  -0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.231   0.619   0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.004  -0.083  -0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.105  -1.463   0.255  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.599  -1.902   1.170  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.199   0.732   0.258  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.498   0.129  -0.203  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.525  -1.130   0.066  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.822   0.211  -1.130  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.314   0.379   0.569  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.230   1.648  -0.136  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.138   0.697   1.396  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.009  -0.068  -1.328  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.814  -2.144  -0.180  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.149   0.731   1.369  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.110   1.789  -0.069  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.277   0.913  -0.370  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.368  -0.430  -1.161  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.859  -0.579   0.583  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    6   13
CONECT    4    5    5   14
CONECT    6    7   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0031220 (2-Ethylbutanal)

CCC(CC)C=O
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INCHI for HMDB0031220 (2-Ethylbutanal)

InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyl-butyraldehydeChEMBL, HMDB
(C2H5)2CHCHOHMDB
2-Ethyl-butanalHMDB
2-EthylbutyraldehydeHMDB
2-Ethylbutyraldehyde, 8ciHMDB
2-Ethylbutyric aldehydeHMDB
2-Ethylbutyric aledhydeHMDB
3-FormylpentaneHMDB
Aldehyde 2-ethylbutyriqueHMDB
alpha-EthylbutanalHMDB
alpha-EthylbutyraldehydeHMDB
Diethyl acetaldehydeHMDB
DiethylacetaldehydeHMDB
Ethyl butyraldehydeHMDB
EthylbutyraldehydeHMDB
FEMA 2426HMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name2-ethylbutanal
Traditional Name2-ethylbutyraldehyde
CAS Registry Number97-96-1
SMILES
CCC(CC)C=O
InChI Identifier
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyUNNGUFMVYQJGTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-89 °CNot Available
Boiling Point116.00 to 117.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3930 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.777 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.42 g/LALOGPS
logP2.19ALOGPS
logP1.75ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)19.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.12 m³·mol⁻¹ChemAxon
Polarizability12.08 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]+121.43431661259
DarkChem[M-H]-116.56931661259
DeepCCS[M+H]+126.1830932474
DeepCCS[M-H]-124.26730932474
DeepCCS[M-2H]-159.86530932474
DeepCCS[M+Na]+134.42530932474
AllCCS[M+H]+125.732859911
AllCCS[M+H-H2O]+121.332859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-132.532859911
AllCCS[M+HCOO]-136.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-EthylbutanalCCC(CC)C=O1053.7Standard polar33892256
2-EthylbutanalCCC(CC)C=O737.5Standard non polar33892256
2-EthylbutanalCCC(CC)C=O754.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethylbutanal,1TMS,isomer #1CCC(=CO[Si](C)(C)C)CC980.0Semi standard non polar33892256
2-Ethylbutanal,1TMS,isomer #1CCC(=CO[Si](C)(C)C)CC935.4Standard non polar33892256
2-Ethylbutanal,1TBDMS,isomer #1CCC(=CO[Si](C)(C)C(C)(C)C)CC1194.8Semi standard non polar33892256
2-Ethylbutanal,1TBDMS,isomer #1CCC(=CO[Si](C)(C)C(C)(C)C)CC1159.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutanal EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutanal EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutanal EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethylbutanal EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9100000000-80dbc313754ce02e030d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylbutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b9076a81837e5906d19f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 10V, Positive-QTOFsplash10-0udi-2900000000-932c4367841549194e342016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 20V, Positive-QTOFsplash10-0udi-8900000000-6c841059bf6e4bb681d52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 40V, Positive-QTOFsplash10-0kjl-9000000000-28b96cc7b484d2f1ba742016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 10V, Negative-QTOFsplash10-0002-9000000000-fa2a8ab2847ca8b1a05c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 20V, Negative-QTOFsplash10-0002-9000000000-38ba5ad9a87db9df200f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 40V, Negative-QTOFsplash10-00xv-9000000000-58af1e1c1ec5b89cadce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 10V, Positive-QTOFsplash10-008c-9100000000-c94e40cec3ad5afb88f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 20V, Positive-QTOFsplash10-059x-9000000000-dd1ba18125c4a83d30072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 40V, Positive-QTOFsplash10-052f-9000000000-c98bf2374ec89066dfe42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 20V, Negative-QTOFsplash10-00kb-9000000000-c2922536a457c376035c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylbutanal 40V, Negative-QTOFsplash10-0a4i-9000000000-458b8ab07d00600ebc402021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB003244
KNApSAcK IDNot Available
Chemspider ID7081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7359
PDB IDNot Available
ChEBI ID121474
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022381
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.. .