Hmdb loader

Showing metabocard for Geranyl acetate (HMDB0035157)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:06:14 UTC
Update Date2023-02-21 17:24:38 UTC
HMDB IDHMDB0035157
Secondary Accession Numbers
  • HMDB35157
Metabolite Identification
Common NameGeranyl acetate
DescriptionGeranyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Geranyl acetate.
Structure
Data?1677000278
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035157 (Geranyl acetate)


  Mrv1652309272007392D          

 14 13  0  0  0  0            999 V2000
10006.959610006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.675210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.388810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.104410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.533610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.244710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.530010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.815010006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.385410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.959610007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035157 (Geranyl acetate)

HMDB0035157
     RDKit          3D
Geranyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3075    0.2136    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.3042    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -0.7659   -0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -0.2948    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.8010   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.7214   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0319   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    0.6903   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.0152   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.7819   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.6745   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.1707    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.3192    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892   -0.0929    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.5926    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    0.9668    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703    0.6804    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.3471   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -1.8951   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.2454    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.0148   -3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.1923   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    1.4948   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.3805   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    1.0638   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.8419   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.3813    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.0278   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.2164    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.6717    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.4413    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    0.7158   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    0.1484    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -1.0435    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0035157 (Geranyl acetate)


  Mrv1652309272007392D          

 14 13  0  0  0  0            999 V2000
10006.959610006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.675210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.388810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.104410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.533610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.244710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.530010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.815010006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.385410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.959610007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035157

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

> <INCHI_KEY>
HIGQPQRQIQDZMP-DHZHZOJOSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.609741514763815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
2.9435087063333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.333600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035157 (Geranyl acetate)

HMDB0035157
     RDKit          3D
Geranyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.3075    0.2136    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.3042    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -0.7659   -0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -0.2948    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.8010   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.7214   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0319   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    0.6903   -2.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.0152   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.7819   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -0.6745   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.1707    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.3192    1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892   -0.0929    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -0.5926    2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    0.9668    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703    0.6804    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.3471   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -1.8951   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -1.2454    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.0148   -3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.1923   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    1.4948   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.3805   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    1.0638   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.8419   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.3813    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.0278   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    1.2164    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.6717    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.4413    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    0.7158   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    0.1484    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -1.0435    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

PDB for HMDB0035157 (Geranyl acetate)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8679.6588679.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8680.9948678.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8682.3268679.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.6628678.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8684.9948679.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8686.3298678.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8684.9948680.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8678.3248678.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8676.9898679.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8675.6558678.522   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8674.3208679.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8672.9868678.522   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8674.3208680.831   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8679.6588680.831   0.000  0.00  0.00           C+0
CONECT    1    2    8   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0035157 (Geranyl acetate)

COMPND    HMDB0035157
HETATM    1  C1  UNL     1       5.308   0.214   1.938  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.630  -0.304   0.719  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.304  -0.766  -0.233  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.253  -0.295   0.595  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.665  -0.801  -0.589  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.196  -0.721  -0.567  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.488  -0.032  -1.460  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.230   0.690  -2.528  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.003   0.015  -1.391  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.537  -0.782  -0.236  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.037  -0.675  -0.251  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.720  -0.171   0.747  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.015   0.319   1.948  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.189  -0.093   0.672  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.473  -0.593   2.666  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.637   0.967   2.436  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.270   0.680   1.624  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.114  -0.347  -1.495  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.928  -1.895  -0.614  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.666  -1.245   0.207  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.867  -0.015  -3.094  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.502   1.192  -3.212  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.809   1.495  -2.054  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.403  -0.381  -2.357  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.373   1.064  -1.319  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.227  -1.842  -0.389  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.115  -0.381   0.695  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.574  -1.028  -1.122  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.381   1.216   1.685  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.695   0.672   2.742  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.299  -0.441   2.356  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.514   0.716  -0.031  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.657   0.148   1.655  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.599  -1.043   0.254  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END
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SMILES for HMDB0035157 (Geranyl acetate)

CC(C)=CCC\C(C)=C\COC(C)=O
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INCHI for HMDB0035157 (Geranyl acetate)

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-Geranyl acetateChEBI
trans-3,7-Dimethyl-2,6-octadien-1-yl acetateChEBI
(2E)-Geranyl acetic acidGenerator
trans-3,7-Dimethyl-2,6-octadien-1-yl acetic acidGenerator
Geranyl acetic acidGenerator
Geraniol acetate, (Z)-isomerHMDB
Geraniol acetate, (e)-isomerHMDB
Nerol acetateHMDB
Neryl acetateHMDB
Geraniol acetateHMDB
(e)-3,7-Dimethyl-2,6-octadien-1-ol acetateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl acetateHMDB
3,7-Dimethyl-2,6-octadien-1-ol acetateHMDB
Acetic acid (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB
Acetic acid geraniol esterHMDB
Acetic acid geranyl esterHMDB
Geranyl ethanoateHMDB
trans-1-Acetoxy-3,7-dimethyl-2,6-octadieneHMDB
trans-Geranyl acetateHMDB
beta-Geranyl acetateHMDB
Β-geranyl acetateHMDB
Chemical FormulaC12H20O2
Average Molecular Weight196.29
Monoisotopic Molecular Weight196.146329884
IUPAC Name(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
Traditional Namegeranyl acetate
CAS Registry Number105-87-3
SMILES
CC(C)=CCC\C(C)=C\COC(C)=O
InChI Identifier
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChI KeyHIGQPQRQIQDZMP-DHZHZOJOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • 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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point240.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility18.24 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP4.11ALOGPS
logP2.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.33 m³·mol⁻¹ChemAxon
Polarizability23.61 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
DeepCCS[M+H]+148.9130932474
DeepCCS[M-H]-145.75430932474
DeepCCS[M-2H]-182.29430932474
DeepCCS[M+Na]+157.94830932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Geranyl acetateCC(C)=CCC\C(C)=C\COC(C)=O1748.7Standard polar33892256
Geranyl acetateCC(C)=CCC\C(C)=C\COC(C)=O1384.4Standard non polar33892256
Geranyl acetateCC(C)=CCC\C(C)=C\COC(C)=O1418.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9300000000-0de323282ecf60aede212017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014l-9100000000-670fcd9533a4fb7bdfb22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 10V, Positive-QTOFsplash10-000b-1900000000-e07e2965d977a6e2825d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 20V, Positive-QTOFsplash10-000i-5900000000-e5f05dabacd073dce84c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 40V, Positive-QTOFsplash10-0gbc-9100000000-4932e3e742f871bd93002016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 10V, Negative-QTOFsplash10-0002-4900000000-7a2e3b89cdc43f9c61742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-3c0cda66ebfc365b1b712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 40V, Negative-QTOFsplash10-0a4l-9300000000-02983c019224fd67a6c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 10V, Negative-QTOFsplash10-0a4i-9700000000-54bc34ecd9f9dacdc08a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-6296a5192842df1dff7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-bcc0fc45010d6ae8f6102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 10V, Positive-QTOFsplash10-001i-9400000000-2dc7f0e97def871b30ea2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 20V, Positive-QTOFsplash10-001i-9100000000-cd3536d3a26bc48c93292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl acetate 40V, Positive-QTOFsplash10-00kf-9000000000-b0d71f3b74e4ae6b7bec2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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
  • Extracellular
  • Membrane
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 IDNot Available
KNApSAcK IDC00003046
Chemspider ID1266019
KEGG Compound IDC09861
BioCyc IDCPD-9758
BiGG IDNot Available
Wikipedia LinkGeranyl_acetate
METLIN IDNot Available
PubChem Compound1549026
PDB IDNot Available
ChEBI ID5331
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030092
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.