Hmdb loader

Showing metabocard for Methylgeranate (HMDB0302475)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:03:58 UTC
Update Date2021-09-23 18:03:58 UTC
HMDB IDHMDB0302475
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylgeranate
DescriptionMethylgeranate is also known as methylgeranic acid. Methylgeranate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Methylgeranate can be found in papaya, which makes methylgeranate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302475 (Methylgeranate)


  Mrv1533007131513372D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
   -0.4125    0.7145    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
    2.4750    1.4289    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
    3.3000    1.4289    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  CHG  1  13  -1
M  END
Download

3D MOL for HMDB0302475 (Methylgeranate)

HMDB0302475
     RDKit          3D
Methylgeranate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0974   -1.0331    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.3423   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.0163   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.9662   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.2685    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.1690   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.5102   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.9035    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.1476    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    1.5290   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.4757    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    0.1969    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.7703    1.0243 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1124   -1.4025   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.7480   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -1.0709    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.7099   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.6415   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    0.3048   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.9627   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.8710    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.7221    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.1147   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.5220   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.9810    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -2.2491    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.6116   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.6068   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739    1.9895   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.1633    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  CHG  1  13  -1
M  END
Download

3D SDF for HMDB0302475 (Methylgeranate)


  Mrv1533007131513372D          

 13 12  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
   -0.4125    0.7145    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
    2.4750    1.4289    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
    3.3000    1.4289    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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
HMDB0302475

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C(/C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/p-1/b10-9+

> <INCHI_KEY>
AZFOXTNJXWNTME-MDZDMXLPSA-M

> <FORMULA>
C11H17O2

> <MOLECULAR_WEIGHT>
181.256

> <EXACT_MASS>
181.123403367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.970290859834613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2,3,7-trimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.218208323333334

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.231877591924269

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
66.2437

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302475 (Methylgeranate)

HMDB0302475
     RDKit          3D
Methylgeranate
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.0974   -1.0331    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.3423   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.0163   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.9662   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.2685    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.1690   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.5102   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.9035    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.1476    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    1.5290   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.4757    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    0.1969    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -1.7703    1.0243 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1124   -1.4025   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.7480   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -1.0709    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.7099   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.6415   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    0.3048   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.9627   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.8710    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.7221    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.1147   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -0.5220   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.9810    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -2.2491    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -2.6116   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.6068   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739    1.9895   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.1633    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  CHG  1  13  -1
M  END
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PDB for HMDB0302475 (Methylgeranate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O-1
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    7   10                                                  
CONECT   10    4    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 HMDB0302475 (Methylgeranate)

COMPND    HMDB0302475
HETATM    1  C1  UNL     1       3.097  -1.033   0.140  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.893   0.342  -0.385  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.025   1.016  -1.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.718   0.966  -0.263  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.578   0.269   0.417  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.533   0.169  -0.587  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.738  -0.510  -0.035  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.679  -1.903   0.467  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.885   0.148   0.006  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.909   1.529  -0.501  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.069  -0.476   0.532  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.137   0.197   0.548  1.00  0.00           O  
HETATM   13  O2  UNL     1      -4.118  -1.770   1.024  1.00  0.00           O1-
HETATM   14  H1  UNL     1       4.112  -1.402  -0.098  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.341  -1.748  -0.251  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.005  -1.071   1.260  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.664   1.710  -1.850  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.625   1.641  -0.344  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.729   0.305  -1.541  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.598   1.963  -0.653  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.300   0.871   1.305  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.903  -0.722   0.767  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.754   1.115  -1.071  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.160  -0.522  -1.400  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.860  -1.981   1.559  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.620  -2.249   0.334  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.281  -2.612  -0.137  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.846   1.607  -1.599  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.874   1.990  -0.205  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.127   2.163   0.010  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9    9
CONECT    8   25   26   27
CONECT    9   10   11
CONECT   10   28   29   30
CONECT   11   12   12   13
END
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SMILES for HMDB0302475 (Methylgeranate)

CC(C)=CCC\C(C)=C(/C)C([O-])=O
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INCHI for HMDB0302475 (Methylgeranate)

InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/p-1/b10-9+
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Synonyms
ValueSource
(2E)-2,3,7-Trimethylocta-2,6-dienoic acidGenerator
Methylgeranic acidGenerator
Chemical FormulaC11H17O2
Average Molecular Weight181.256
Monoisotopic Molecular Weight181.123403367
IUPAC Name(2E)-2,3,7-trimethylocta-2,6-dienoate
Traditional Name(2E)-2,3,7-trimethylocta-2,6-dienoate
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C(/C)C([O-])=O
InChI Identifier
InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/p-1/b10-9+
InChI KeyAZFOXTNJXWNTME-MDZDMXLPSA-M
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
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP3.45ALOGPS
logP3.22ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)5.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.24 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.22932859911
AllCCS[M+H-H2O]+139.3632859911
AllCCS[M+Na]+147.86632859911
AllCCS[M+NH4]+146.82932859911
AllCCS[M-H]-141.99532859911
AllCCS[M+Na-2H]-143.38432859911
AllCCS[M+HCOO]-144.99432859911
DeepCCS[M+H]+142.36530932474
DeepCCS[M-H]-138.43930932474
DeepCCS[M-2H]-175.3630932474
DeepCCS[M+Na]+151.1830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.7967 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2591.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid555.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid342.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid104.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid590.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid752.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)84.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1331.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid557.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1256.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid450.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate394.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA513.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 10V, Positive-QTOFsplash10-001i-0900000000-4e0e6ebd826c4a57b9cc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 20V, Positive-QTOFsplash10-0233-1900000000-d31b7e25078699a5f62d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 40V, Positive-QTOFsplash10-0ab9-9400000000-fd2d8808c556c03500f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 10V, Negative-QTOFsplash10-001i-0900000000-0e49a15be115ddcd8c922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 20V, Negative-QTOFsplash10-001i-0900000000-b58894844274260b221b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylgeranate 40V, Negative-QTOFsplash10-08n9-5900000000-ee2f5fdd50a9bf535fa12016-08-03Wishart 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 IDFDB004723
KNApSAcK IDNot Available
Chemspider ID11462512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22565016
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