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Showing metabocard for Isoegomaketone (HMDB0036098)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:09:55 UTC
Update Date2023-02-21 17:25:04 UTC
HMDB IDHMDB0036098
Secondary Accession Numbers
  • HMDB36098
Metabolite Identification
Common NameIsoegomaketone
DescriptionIsoegomaketone belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Isoegomaketone has been detected, but not quantified in, fats and oils and herbs and spices. This could make isoegomaketone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoegomaketone.
Structure
Data?1677000304
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036098 (Isoegomaketone)


  Mrv0541 05061308532D          

 12 12  0  0  0  0            999 V2000
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  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  9  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 HMDB0036098 (Isoegomaketone)

HMDB0036098
     RDKit          3D
Isoegomaketone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.4822    0.2132    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.0028   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.4650   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.8290   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.3188   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.1634    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.4040    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.5911    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -0.7489    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.7973    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    0.4212    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    1.2731    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.7430    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.9699    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.4531    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3326   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.8160    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -2.0159   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.6236   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    1.8961   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -0.7569   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.5698   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -1.6681    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    2.3363    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  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
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0036098 (Isoegomaketone)


  Mrv0541 05061308532D          

 12 12  0  0  0  0            999 V2000
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  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  9  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>
HMDB0036098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
XEYCZVQIOJGCNL-ONEGZZNKSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13975627816649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.545654618

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.234627265453746

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008764991282263

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
48.44500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036098 (Isoegomaketone)

HMDB0036098
     RDKit          3D
Isoegomaketone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.4822    0.2132    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.0028   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.4650   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.8290   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.3188   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.1634    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    2.4040    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.5911    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -0.7489    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.7973    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    0.4212    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    1.2731    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.7430    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.9699    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.4531    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3326   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.8160    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -2.0159   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.6236   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    1.8961   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -0.7569   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.5698   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -1.6681    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    2.3363    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  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
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0036098 (Isoegomaketone)

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       6.394   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    9   12                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5    7   10                                                  
CONECT   10    4    9   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 HMDB0036098 (Isoegomaketone)

COMPND    HMDB0036098
HETATM    1  C1  UNL     1      -3.482   0.213   0.503  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.441   0.003  -0.577  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.094  -1.465  -0.691  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.230   0.829  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.016   0.319  -0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.141   1.163   0.077  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.006   2.404   0.196  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.468   0.591   0.206  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.834  -0.749   0.110  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.189  -0.797   0.302  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.627   0.421   0.503  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.636   1.273   0.453  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.561  -0.743   1.095  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.135   0.970   1.250  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.459   0.453   0.086  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.896   0.333  -1.533  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.605  -1.816   0.234  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.040  -2.016  -0.853  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.415  -1.624  -1.543  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.369   1.896  -0.208  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.056  -0.757  -0.297  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.180  -1.570  -0.078  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.852  -1.668   0.301  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.754   2.336   0.590  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7    8
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 HMDB0036098 (Isoegomaketone)

CC(C)\C=C\C(=O)C1=COC=C1
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INCHI for HMDB0036098 (Isoegomaketone)

InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(Furan-3-yl)-4-methylpent-2-en-1-oneMeSH
1-(3-Furanyl)-4-methyl-2-penten-1-oneHMDB
1-(3-Furanyl)-4-methyl-2-penten-1-one, 9ciHMDB
IsoegomaketoneMeSH
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Traditional Name(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
CAS Registry Number34348-59-9
SMILES
CC(C)\C=C\C(=O)C1=COC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
InChI KeyXEYCZVQIOJGCNL-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl ketones
Alternative Parents
Substituents
  • Aryl ketone
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Furan
  • Enone
  • Acryloyl-group
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.48ALOGPS
logP2.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability18.14 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
DeepCCS[M+H]+142.83230932474
DeepCCS[M-H]-140.1230932474
DeepCCS[M-2H]-176.12830932474
DeepCCS[M+Na]+151.58230932474
AllCCS[M+H]+134.332859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+138.432859911
AllCCS[M+Na]+139.632859911
AllCCS[M-H]-136.432859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoegomaketoneCC(C)\C=C\C(=O)C1=COC=C11970.9Standard polar33892256
IsoegomaketoneCC(C)\C=C\C(=O)C1=COC=C11265.5Standard non polar33892256
IsoegomaketoneCC(C)\C=C\C(=O)C1=COC=C11282.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoegomaketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9700000000-e726bf7982edbebce1bd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoegomaketone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoegomaketone 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 - Isoegomaketone 10V, Positive-QTOFsplash10-014i-1900000000-2ad1ba85057fac5b1c2a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 20V, Positive-QTOFsplash10-00kb-9800000000-cc3507a42ca695f772c52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 40V, Positive-QTOFsplash10-014i-9100000000-0ac9609bec5c8f097ea02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 10V, Negative-QTOFsplash10-03di-1900000000-ad0539cba92e5029e9532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 20V, Negative-QTOFsplash10-03xr-3900000000-affc168446a26ec81ac32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 40V, Negative-QTOFsplash10-014i-7900000000-822d73aac440aae023642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 10V, Positive-QTOFsplash10-014i-5900000000-8ca9959806c87b9303fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 20V, Positive-QTOFsplash10-05oy-9100000000-43e7c213c560e9dcfaa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 40V, Positive-QTOFsplash10-0002-9000000000-cdeb006e20aea95c17fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 10V, Negative-QTOFsplash10-03di-2900000000-6cc876087c2631ef90692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 20V, Negative-QTOFsplash10-03xr-9800000000-c45a825a98960e1d651d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoegomaketone 40V, Negative-QTOFsplash10-014i-9100000000-4cdcd701e8b0f47a91442021-09-23Wishart 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 IDFDB014938
KNApSAcK IDC00010328
Chemspider ID4477100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318556
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .