Hmdb loader

Showing metabocard for Methyl geranate (HMDB0059816)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:02 UTC
Update Date2023-02-21 17:29:26 UTC
HMDB IDHMDB0059816
Secondary Accession Numbers
  • HMDB59816
Metabolite Identification
Common NameMethyl geranate
DescriptionMethyl geranate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Methyl geranate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000566
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059816 (Methyl geranate)

Geranoate (trans-methyl)
  Mrv1572001071617082D          
  Mrv0541 01091316342D          
 13 12  0  0  0  0            999 V2000
   -2.4501    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0059816 (Methyl geranate)

HMDB0059816
     RDKit          3D
Methyl geranate
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3626    0.1593   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.2549    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.6713   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.6931   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.5238    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.4901    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    1.5702    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    0.6292    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.5441    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.4520    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -0.4334   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -0.3406    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.5046   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -0.8227   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    0.9145   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.4221    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.3320   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    2.0595    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.1874    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    2.3291    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.5949    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.6986    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.4587    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.6648   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.3997    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.7190    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -0.9414   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    0.7119    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.3643   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.6355   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.4791   -1.8541 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  0
  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
Download

3D SDF for HMDB0059816 (Methyl geranate)

Geranoate (trans-methyl)
  Mrv1572001071617082D          
  Mrv0541 01091316342D          
 13 12  0  0  0  0            999 V2000
   -2.4501    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059816

> <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/b10-8+

> <INCHI_KEY>
ACOBBFVLNKYODD-CSKARUKUSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.263

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.678634490321492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-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>
55.8186

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059816 (Methyl geranate)

HMDB0059816
     RDKit          3D
Methyl geranate
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.3626    0.1593   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.2549    0.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.6713   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -1.6931   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.5238    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.4901    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    1.5702    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    0.6292    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.5441    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.4520    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -0.4334   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -0.3406    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.5046   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -0.8227   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    0.9145   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.4221    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.3320   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    2.0595    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.1874    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    2.3291    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.5949    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.6986    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -1.4587    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.6648   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -0.3997    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.7190    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -0.9414   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    0.7119    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.3643   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.6355   -2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.4791   -1.8541 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  0
  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
Download

PDB for HMDB0059816 (Methyl geranate)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Geranoate (trans-methyl)                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -4.574   2.009   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.574   0.469   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.240  -0.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.907  -0.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.240   2.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.906   2.009   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.573   2.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.573   4.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.761   2.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.095   2.779   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.429   2.009   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.762   2.779   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.095   4.319   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0059816 (Methyl geranate)

COMPND    HMDB0059816
HETATM    1  C1  UNL     1       5.363   0.159  -0.123  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.982   0.255   0.147  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.043  -0.671  -0.209  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.476  -1.693  -0.833  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.626  -0.524   0.094  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.112   0.490   0.727  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.043   1.570   1.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.329   0.629   1.026  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.068  -0.544   0.495  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.530  -0.452   0.780  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.443  -0.433  -0.182  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.890  -0.341   0.144  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.049  -0.505  -1.614  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.657  -0.823  -0.529  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.626   0.914  -0.893  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.951   0.422   0.798  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.953  -1.332  -0.238  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.528   2.059   0.283  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.790   1.187   1.906  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.436   2.329   1.703  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.660   1.595   0.595  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.507   0.699   2.117  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.673  -1.459   0.971  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.908  -0.665  -0.611  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.830  -0.400   1.815  1.00  0.00           H  
HETATM   26  H13 UNL     1      -5.074  -0.719   1.172  1.00  0.00           H  
HETATM   27  H14 UNL     1      -5.495  -0.941  -0.559  1.00  0.00           H  
HETATM   28  H15 UNL     1      -5.248   0.712   0.042  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.384  -1.364  -1.830  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.938  -0.635  -2.261  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.560   0.479  -1.854  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
Download

SMILES for HMDB0059816 (Methyl geranate)

COC(=O)\C=C(/C)CCC=C(C)C
Download

INCHI for HMDB0059816 (Methyl geranate)

InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl geranic acidGenerator
Methyl (2E)-3,7-dimethylocta-2,6-dienoic acidGenerator
Methylgeraniic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.263
Monoisotopic Molecular Weight182.13067982
IUPAC Namemethyl (2E)-3,7-dimethylocta-2,6-dienoate
Traditional Namemethyl (2E)-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/b10-8+
InChI KeyACOBBFVLNKYODD-CSKARUKUSA-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 effectNot Available
Disposition
Biological location
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
Water Solubility0.38 g/LALOGPS
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
Polarizability21.68 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
DarkChem[M+H]+146.80831661259
DarkChem[M-H]-142.45631661259
DeepCCS[M+H]+146.76530932474
DeepCCS[M-H]-144.40730932474
DeepCCS[M-2H]-179.15530932474
DeepCCS[M+Na]+153.79330932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-143.832859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-146.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl geranateCOC(=O)\C=C(/C)CCC=C(C)C1741.0Standard polar33892256
Methyl geranateCOC(=O)\C=C(/C)CCC=C(C)C1340.1Standard non polar33892256
Methyl geranateCOC(=O)\C=C(/C)CCC=C(C)C1348.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl geranate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mo-9700000000-8f6d716fd8feeb4e197c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl geranate 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 - Methyl geranate 10V, Positive-QTOFsplash10-0kai-0900000000-e2a7eab9b3b2864a66a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 20V, Positive-QTOFsplash10-0a4i-4900000000-88b190902ab89ae77a662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 40V, Positive-QTOFsplash10-0ldi-9200000000-27c3619b5742fcc5f2912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 10V, Negative-QTOFsplash10-001i-0900000000-bc713d47553c9ef95bc32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 20V, Negative-QTOFsplash10-001j-1900000000-e97e31c9108b451392f72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 40V, Negative-QTOFsplash10-0a4m-5900000000-3397304f51056282febc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 10V, Negative-QTOFsplash10-0089-0900000000-96f127d7c73e3ea227252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 20V, Negative-QTOFsplash10-00di-1900000000-50e0a7831772320994032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 40V, Negative-QTOFsplash10-0ab9-9600000000-066e902d88d27093ed8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 10V, Positive-QTOFsplash10-001i-9600000000-f2dfc412a86999e8ac292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 20V, Positive-QTOFsplash10-00lr-9100000000-99680cf76c1444b32e772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl geranate 40V, Positive-QTOFsplash10-00kf-9000000000-cef19815c885a32f0bba2021-09-23Wishart 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
  • Membrane (predicted from logP)
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 IDFDB006016
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365910
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.