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Showing metabocard for methyl-(E)-geranate (HMDB0303879)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:20:26 UTC
Update Date2021-09-24 05:20:26 UTC
HMDB IDHMDB0303879
Secondary Accession NumbersNone
Metabolite Identification
Common Namemethyl-(E)-geranate
Descriptionmethyl 3,7-dimethylocta-2,6-dienoate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review very few articles have been published on methyl 3,7-dimethylocta-2,6-dienoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303879 (methyl-(E)-geranate)


  Mrv1533004161522162D          

 13 12  0  0  0  0            999 V2000
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for HMDB0303879 (methyl-(E)-geranate)

HMDB0303879
     RDKit          3D
methyl-(E)-geranate
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.3085   -0.7348    5.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -0.3802    4.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.7110    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.3626    2.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -0.3271    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.5654    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.3263    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.1069    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    0.8422   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.1893   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.9296   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.2921   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.2748   -3.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -0.0751    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.6436    6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7727    5.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.2587    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -2.4196    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.2006   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.9320    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.9573   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.4062    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.7637   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.4207   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    1.6651   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.6303   -3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.0264   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.0083   -4.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    2.0980   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.3723   -3.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.6149   -4.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
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3D SDF for HMDB0303879 (methyl-(E)-geranate)


  Mrv1533004161522162D          

 13 12  0  0  0  0            999 V2000
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303879

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3

> <INCHI_KEY>
ACOBBFVLNKYODD-UHFFFAOYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.263

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.75619543738042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,7-dimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.2018852233333335

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.794097333724184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.818599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,7-dimethylocta-2,6-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303879 (methyl-(E)-geranate)

HMDB0303879
     RDKit          3D
methyl-(E)-geranate
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.3085   -0.7348    5.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -0.3802    4.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -0.7110    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.3626    2.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -0.3271    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -0.5654    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.3263    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.1069    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    0.8422   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.1893   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.9296   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.2921   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.2748   -3.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -0.0751    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.6436    6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7727    5.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.2587    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -2.4196    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -1.2006   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.9320    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -0.9573   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    0.4062    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.7637   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.4207   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    1.6651   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.6303   -3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.0264   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.0083   -4.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    2.0980   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.3723   -3.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    1.6149   -4.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
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PDB for HMDB0303879 (methyl-(E)-geranate)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.160   5.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0303879 (methyl-(E)-geranate)

COMPND    HMDB0303879
HETATM    1  C1  UNL     1       2.309  -0.735   5.503  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.365  -0.380   4.539  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.456  -0.711   3.184  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.456  -1.363   2.839  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.454  -0.327   2.217  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.421  -0.565   0.949  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.507  -1.326   0.291  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.702  -0.107   0.114  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.302   0.842  -0.991  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.551   1.189  -1.718  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.660   0.930  -3.002  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.541   0.292  -3.731  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.913   1.275  -3.736  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.190  -0.075   5.530  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.816  -0.644   6.506  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.710  -1.773   5.384  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.416   0.259   2.620  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.469  -2.420   0.567  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.448  -1.201  -0.831  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.475  -0.932   0.597  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.232  -0.957  -0.382  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.466   0.406   0.718  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.103   1.764  -0.506  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.468   0.421  -1.659  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.399   1.665  -1.206  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.176  -0.630  -3.257  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.281   1.026  -3.925  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.903  -0.008  -4.753  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.436   2.098  -3.238  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.546   0.372  -3.854  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.683   1.615  -4.772  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26   27   28
CONECT   13   29   30   31
END
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SMILES for HMDB0303879 (methyl-(E)-geranate)

COC(=O)C=C(C)CCC=C(C)C
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INCHI for HMDB0303879 (methyl-(E)-geranate)

InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3
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Synonyms
ValueSource
Methyl 3,7-dimethylocta-2,6-dienoic acidGenerator
Methyl-(e)-geranic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.263
Monoisotopic Molecular Weight182.13067982
IUPAC Namemethyl 3,7-dimethylocta-2,6-dienoate
Traditional Namemethyl 3,7-dimethylocta-2,6-dienoate
CAS Registry NumberNot Available
SMILES
COC(=O)C=C(C)CCC=C(C)C
InChI Identifier
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3
InChI KeyACOBBFVLNKYODD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP3.67ALOGPS
logP3.2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.82 m³·mol⁻¹ChemAxon
Polarizability21.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.77132859911
AllCCS[M+H-H2O]+139.91232859911
AllCCS[M+Na]+148.39832859911
AllCCS[M+NH4]+147.36332859911
AllCCS[M-H]-143.81832859911
AllCCS[M+Na-2H]-145.24732859911
AllCCS[M+HCOO]-146.90332859911
DeepCCS[M+H]+148.10730932474
DeepCCS[M-H]-145.53830932474
DeepCCS[M-2H]-181.04230932474
DeepCCS[M+Na]+156.09330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 10V, Positive-QTOFsplash10-0kai-0900000000-e2a7eab9b3b2864a66a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 20V, Positive-QTOFsplash10-0a4i-4900000000-88b190902ab89ae77a662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 40V, Positive-QTOFsplash10-0ldi-9200000000-27c3619b5742fcc5f2912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 10V, Negative-QTOFsplash10-001i-0900000000-bc713d47553c9ef95bc32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 20V, Negative-QTOFsplash10-001j-1900000000-e97e31c9108b451392f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 40V, Negative-QTOFsplash10-0a4m-5900000000-3397304f51056282febc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 10V, Positive-QTOFsplash10-001i-9600000000-f2dfc412a86999e8ac292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 20V, Positive-QTOFsplash10-00lr-9100000000-99680cf76c1444b32e772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 40V, Positive-QTOFsplash10-00kf-9000000000-cef19815c885a32f0bba2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 10V, Negative-QTOFsplash10-0089-0900000000-96f127d7c73e3ea227252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 20V, Negative-QTOFsplash10-00di-1900000000-50e0a7831772320994032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - methyl-(E)-geranate 40V, Negative-QTOFsplash10-0ab9-9600000000-066e902d88d27093ed8f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029718
KNApSAcK IDNot Available
Chemspider ID28689539
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available