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Showing metabocard for Lepalone (HMDB0035414)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:23:37 UTC
Update Date2023-02-21 17:24:48 UTC
HMDB IDHMDB0035414
Secondary Accession Numbers
  • HMDB35414
Metabolite Identification
Common NameLepalone
DescriptionLepalone belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. Lepalone has been detected, but not quantified in, herbs and spices and roman camomiles (Chamaemelum nobile). This could make lepalone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lepalone.
Structure
Data?1677000288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035414 (Lepalone)


  Mrv0541 05061308262D          

 12 12  0  0  0  0            999 V2000
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035414 (Lepalone)

HMDB0035414
     RDKit          3D
Lepalone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.3383    1.0597    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2501    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    0.0355   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.4184    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.2000    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -1.3405   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.6647   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.1387   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.1243   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    1.2074    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.0533    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.7764   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.2600    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.5827    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    1.0622   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.4205    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.5425   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.8918   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.1373    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.1309   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -1.4258   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.8625   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.0995    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.7716   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0035414 (Lepalone)


  Mrv0541 05061308262D          

 12 12  0  0  0  0            999 V2000
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035414

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(=O)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3

> <INCHI_KEY>
XUCQQLCBOJJVRF-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.846622353465364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.677277309666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.844913903878222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0925328639828846

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
47.035900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035414 (Lepalone)

HMDB0035414
     RDKit          3D
Lepalone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.3383    1.0597    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2501    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    0.0355   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.4184    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.2000    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -1.3405   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.6647   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.1387   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    1.1243   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    1.2074    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.0533    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.7764   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.2600    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.5827    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    1.0622   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.4205    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.5425   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.8918   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -2.1373    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.1309   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -1.4258   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.8625   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.0995    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.7716   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0035414 (Lepalone)

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       2.916   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.582   2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.249   6.287   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    9   12                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    5    7                                                  
CONECT   10    4    8   11                                                  
CONECT   11   10                                                            
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0035414 (Lepalone)

COMPND    HMDB0035414
HETATM    1  C1  UNL     1      -2.338   1.060   1.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.014   0.250   0.727  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.986   0.035  -0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.744  -0.418   0.701  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.066  -0.200   1.668  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.288  -1.341  -0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.644  -0.665  -1.340  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.856  -0.139  -0.661  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.001   1.124  -0.114  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.272   1.207   0.415  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.850   0.053   0.194  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.057  -0.776  -0.438  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.658   1.260   2.551  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.283   1.583   1.768  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.322   1.062  -0.688  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.900  -0.420   0.090  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.585  -0.543  -1.206  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.099  -1.892  -0.866  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.324  -2.137   0.145  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.078   0.131  -1.873  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.896  -1.426  -2.115  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.209   1.862  -0.138  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.640   2.100   0.905  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.323  -1.772  -0.720  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   12   12
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12
CONECT   12   24
END
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SMILES for HMDB0035414 (Lepalone)

CC(=C)C(=O)CCC1=COC=C1
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INCHI for HMDB0035414 (Lepalone)

InChI=1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-(3-Furyl)-2-methyl-1-penten-3-oneHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name5-(furan-3-yl)-2-methylpent-1-en-3-one
Traditional Name5-(furan-3-yl)-2-methylpent-1-en-3-one
CAS Registry Number80445-58-5
SMILES
CC(=C)C(=O)CCC1=COC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3
InChI KeyXUCQQLCBOJJVRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Heteroaromatic compound
  • Furan
  • Enone
  • Acryloyl-group
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point249.00 to 250.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility457.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.945 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP1.97ALOGPS
logP2.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.84ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.04 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.00931661259
DarkChem[M-H]-135.77731661259
DeepCCS[M+H]+137.17230932474
DeepCCS[M-H]-134.27630932474
DeepCCS[M-2H]-170.87230932474
DeepCCS[M+Na]+146.4130932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-138.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LepaloneCC(=C)C(=O)CCC1=COC=C11754.2Standard polar33892256
LepaloneCC(=C)C(=O)CCC1=COC=C11243.7Standard non polar33892256
LepaloneCC(=C)C(=O)CCC1=COC=C11242.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lepalone,1TMS,isomer #1C=C(C)C(=CCC1=COC=C1)O[Si](C)(C)C1437.6Semi standard non polar33892256
Lepalone,1TMS,isomer #1C=C(C)C(=CCC1=COC=C1)O[Si](C)(C)C1430.5Standard non polar33892256
Lepalone,1TBDMS,isomer #1C=C(C)C(=CCC1=COC=C1)O[Si](C)(C)C(C)(C)C1660.8Semi standard non polar33892256
Lepalone,1TBDMS,isomer #1C=C(C)C(=CCC1=COC=C1)O[Si](C)(C)C(C)(C)C1644.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lepalone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9200000000-e6ce0d5fe57797e7d1ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lepalone 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 - Lepalone 10V, Positive-QTOFsplash10-014i-0900000000-a0f67f973e64c4f5bf672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 20V, Positive-QTOFsplash10-00kb-6900000000-3e22c8deb4b3797efb642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 40V, Positive-QTOFsplash10-00ke-9300000000-7f95b9c2b21c55610c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 10V, Negative-QTOFsplash10-03di-0900000000-7687a34fb0374aca195f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 20V, Negative-QTOFsplash10-03di-1900000000-808bc118e119b1e3d9fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 40V, Negative-QTOFsplash10-00lu-6900000000-f92d250bd6c21faef42f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 10V, Negative-QTOFsplash10-03di-0900000000-563e8a53be8cdd6dee192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 20V, Negative-QTOFsplash10-03xr-6900000000-0dbdf9e60b67666ea1442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 40V, Negative-QTOFsplash10-05po-9200000000-47a0cb83ccd03553d4732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 10V, Positive-QTOFsplash10-00ke-9100000000-d91c1b072d54e013e2582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 20V, Positive-QTOFsplash10-004l-9000000000-683928ed108a1ab4aeae2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lepalone 40V, Positive-QTOFsplash10-014l-9000000000-d46cea8d48849cf2f2312021-09-25Wishart 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
  • 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 IDFDB014091
KNApSAcK IDC00010329
Chemspider ID466192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound535169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119171
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.. .