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Showing metabocard for 4-Methyl-5-hexanolide (HMDB0031174)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:27 UTC
Update Date2022-03-07 02:52:51 UTC
HMDB IDHMDB0031174
Secondary Accession Numbers
  • HMDB31174
Metabolite Identification
Common Name4-Methyl-5-hexanolide
Description4-Methyl-5-hexanolide belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 4-Methyl-5-hexanolide is a fruity and minty tasting compound. Based on a literature review very few articles have been published on 4-Methyl-5-hexanolide.
Structure
Data?1563862091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031174 (4-Methyl-5-hexanolide)


  Mrv0541 02241210462D          

  9  9  0  0  0  0            999 V2000
    0.3296   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031174 (4-Methyl-5-hexanolide)

HMDB0031174
     RDKit          3D
4-Methyl-5-hexanolide
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.4982    1.2972   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.3967    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.0960    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.5935   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.8728   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -1.5513   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.5595   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.8591   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8051    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    2.1564   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.7329    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.7516   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.1403    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    2.1949    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.0796    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.9003    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.0958   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -0.6791   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.2940   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.5793    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.2350    0.7811 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0031174 (4-Methyl-5-hexanolide)


  Mrv0541 02241210462D          

  9  9  0  0  0  0            999 V2000
    0.3296   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031174

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(=O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
HAXARIVGMMVELD-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.015395921520573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dimethyloxan-2-one

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.3756678216666662

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041604200183082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
33.7995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethyloxan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031174 (4-Methyl-5-hexanolide)

HMDB0031174
     RDKit          3D
4-Methyl-5-hexanolide
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.4982    1.2972   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.3967    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.0960    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.5935   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.8728   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -1.5513   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.5595   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.8591   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8051    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305    2.1564   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.7329    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.7516   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.1403    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    2.1949    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.0796    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.9003    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    1.0958   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -0.6791   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990   -2.2940   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -2.5793    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.2350    0.7811 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0031174 (4-Methyl-5-hexanolide)

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  C   UNK     0       0.615  -3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.615  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615   1.539   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.615   3.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615  -0.769   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.615   0.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031174 (4-Methyl-5-hexanolide)

COMPND    HMDB0031174
HETATM    1  C1  UNL     1      -1.498   1.297  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.420   0.397   0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.873   1.096   0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.994   0.594  -0.263  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.016  -0.873  -0.400  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.058  -1.551  -0.597  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.828  -1.559  -0.309  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.386  -0.859  -0.361  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.465  -1.805   0.162  1.00  0.00           C  
HETATM   10  H1  UNL     1      -1.030   2.156  -0.707  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.153   1.733   0.598  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.143   0.752  -0.887  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.806   0.140   1.455  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.744   2.195   0.370  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.236   1.080   1.657  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.955   0.900   0.207  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.998   1.096  -1.271  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.630  -0.679  -1.436  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.999  -2.294  -0.659  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.999  -2.579   0.825  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.172  -1.235   0.781  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   18
CONECT    9   19   20   21
END
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SMILES for HMDB0031174 (4-Methyl-5-hexanolide)

CC1CCC(=O)OC1C
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INCHI for HMDB0031174 (4-Methyl-5-hexanolide)

InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
g,D-Dimethyl-D-valerolactoneHMDB
4,5-Dimethyl-δ-valerolactoneGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Name5,6-dimethyloxan-2-one
Traditional Name5,6-dimethyloxan-2-one
CAS Registry Number10413-18-0
SMILES
CC1CCC(=O)OC1C
InChI Identifier
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3
InChI KeyHAXARIVGMMVELD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point214.00 to 216.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.784 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.19 g/LALOGPS
logP1.61ALOGPS
logP1.38ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.8 m³·mol⁻¹ChemAxon
Polarizability14.02 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]+128.16931661259
DarkChem[M-H]-123.31531661259
DeepCCS[M+H]+127.6330932474
DeepCCS[M-H]-125.25430932474
DeepCCS[M-2H]-161.73830932474
DeepCCS[M+Na]+136.44530932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-5-hexanolideCC1CCC(=O)OC1C1850.8Standard polar33892256
4-Methyl-5-hexanolideCC1CCC(=O)OC1C1104.4Standard non polar33892256
4-Methyl-5-hexanolideCC1CCC(=O)OC1C1132.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-5-hexanolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-91375c884c779565545f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-5-hexanolide 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 - 4-Methyl-5-hexanolide 10V, Positive-QTOFsplash10-004i-5900000000-7598292af44d6efc29682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 20V, Positive-QTOFsplash10-00n0-9300000000-c2e039c2d495cdfe83122016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 40V, Positive-QTOFsplash10-066r-9000000000-db2d273a8d318196f3872016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 10V, Negative-QTOFsplash10-0059-6900000000-de4288ea6f5ba4a645452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 20V, Negative-QTOFsplash10-0059-9800000000-b3aa599fdbd33d5199e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 40V, Negative-QTOFsplash10-0006-9000000000-cf68d6b44e749f5e92202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 10V, Negative-QTOFsplash10-004i-3900000000-3051faa65fdd89c4a53e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 20V, Negative-QTOFsplash10-0059-9500000000-c044098caa844ebc37dc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 40V, Negative-QTOFsplash10-0apl-9100000000-7fc341e6c55869ea9c652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 10V, Positive-QTOFsplash10-0a7i-9400000000-1b51958c04a79a7e1e562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 20V, Positive-QTOFsplash10-0a4i-9100000000-03cc90440c17cd8a444f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-5-hexanolide 40V, Positive-QTOFsplash10-0a4i-9000000000-4148bd12f5fc6d08199d2021-09-22Wishart 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
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 IDFDB003192
KNApSAcK IDNot Available
Chemspider ID474046
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound544628
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590671
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.. .