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Showing metabocard for Geranial (HMDB0035078)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:01:20 UTC
Update Date2023-02-21 17:24:35 UTC
HMDB IDHMDB0035078
Secondary Accession Numbers
  • HMDB35078
Metabolite Identification
Common NameGeranial
DescriptionGeranial, also known as 3,7-dimethyl-2,6-octadienal, citral or lemonal, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, citral is considered to be an isoprenoid lipid. Two different isomers of 3,7-dimethyl-2,6-octadienal exist. The E-isomer or trans-isomer is known as geranial or citral A. The Z-isomer or cis-isomer is known as neral or citral B. 3,7-dimethyl-2,6-octadienal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Citral is present in the oils of several plants, including lemon myrtle (90-98%), Litsea citrata (90%), Litsea cubeba, lemongrass (65-80%), lemon tea-tree (70-80%), Ocimum gratissimum, Lindera citriodora, Calypranthes parriculata, petitgrain, lemon verbena, lemon ironbark, lemon balm, lime, lemon and orange. Citral has also been reported to be found in Cannabis sativa (PMID:6991645 , 26657499 ). Citral has a strong lemon (citrus) odor. Neral's lemon odor is less intense, but sweeter. Citral is therefore an aroma compound used in perfumery for its citrus effect. Citral is also used as a flavor and for fortifying lemon oil. It has strong antimicrobial qualities (PMID:28974979 ) and pheromonal effects in nematodes and insects (PMID:26973536 ). Citral is used in the synthesis of vitamin A, lycopene, ionone, and methylionone (a compound used to mask the smell of smoke).
Structure
Data?1677000275
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035078 (Geranial)


  Mrv1652305271900132D          

 11 10  0  0  0  0            999 V2000
10006.603710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.888210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.173410005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.458710005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.029010005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.317210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.032710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.746310005.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.603710006.5361    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 11  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  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035078 (Geranial)

HMDB0035078
     RDKit          3D
Geranial
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.4337    1.3550    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.0157   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.4355   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.8827   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.4465    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.6112   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.1945   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.9116    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.7794   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    1.2170    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    2.1585   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    1.9725    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    1.8215   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.4052    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -1.1743   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.9537   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    0.4014   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.8988   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.5892    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.1723    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.0341   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.6902   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.9088    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.3289    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.0806    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    1.2858   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.7538    0.8739 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
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0035078 (Geranial)


  Mrv1652305271900132D          

 11 10  0  0  0  0            999 V2000
10006.603710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.888210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.173410005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.458710005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.029010005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.317210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.032710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.746310005.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.603710006.5361    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 11  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035078

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

> <INCHI_KEY>
WTEVQBCEXWBHNA-JXMROGBWSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.595636664441315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dienal

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.664041581666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056096067340819

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.124100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-citral

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035078 (Geranial)

HMDB0035078
     RDKit          3D
Geranial
 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.4337    1.3550    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.0157   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.4355   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.8827   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.4465    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.6112   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.1945   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.9116    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    0.7794   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    1.2170    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    2.1585   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    1.9725    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    1.8215   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.4052    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -1.1743   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.9537   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    0.4014   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -1.8988   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.5892    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.1723    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.0341   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.6902   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.9088    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.3289    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.0806    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    1.2858   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.7538    0.8739 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
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0035078 (Geranial)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    8678.9948677.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8677.6588676.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8676.3248677.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8674.9908676.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.6558677.327   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8672.3218676.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.6558678.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8680.3258676.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8681.6618677.327   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8682.9938676.558   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8678.9948678.867   0.000  0.00  0.00           C+0
CONECT    1    2    8   11                                                  
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                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0035078 (Geranial)

COMPND    HMDB0035078
HETATM    1  C1  UNL     1      -2.434   1.355   0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.595  -0.016  -0.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.852  -0.435  -0.955  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.609  -0.883  -0.200  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.346  -0.446   0.457  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.750  -0.611  -0.596  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.056  -0.195  -0.019  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.551  -0.912   1.161  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.751   0.779  -0.538  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.041   1.217   0.004  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.686   2.159  -0.519  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.348   1.972   0.082  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.556   1.821  -0.303  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.208   1.405   1.298  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.686  -1.174  -1.784  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.538  -0.954  -0.241  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.418   0.401  -1.388  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.722  -1.899  -0.588  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.410   0.589   0.831  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.151  -1.172   1.287  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.471  -0.034  -1.481  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.736  -1.690  -0.868  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.078  -1.909   1.239  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.237  -0.329   2.068  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.650  -1.081   1.154  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.371   1.286  -1.395  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.497   0.754   0.874  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9    9
CONECT    8   23   24   25
CONECT    9   10   26
CONECT   10   11   11   27
END
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SMILES for HMDB0035078 (Geranial)

CC(C)=CCC\C(C)=C\C=O
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INCHI for HMDB0035078 (Geranial)

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-GeranialChEBI
(e)-CitralChEBI
(e)-GeranialChEBI
alpha-CitralChEBI
Citral aChEBI
LemonalChEBI
trans-CitralChEBI
a-CitralGenerator
Α-citralGenerator
(2E)-3,7-Dimethyl-2,6-octadienalHMDB
(e)-3,7-Dimethyl-2,6-octadienalHMDB
(e)-3,7-Dimethylocta-2,6-dienalHMDB
3,7-Dimethyl-(2E)-2,6-octadienalHMDB
3,7-Dimethyl-(e)-2,6-octadienalHMDB
3,7-Dimethyl-trans-2,6-octadienalHMDB
alpha -CitralHMDB
beta-GeranialHMDB
Citral-aHMDB
GenanialHMDB
GeranalHMDB
trans-3,7-Dimethyl-2,6-octadienalHMDB
(Z)-CitralMeSH, HMDB
CitralMeSH, HMDB
(2E)-3,7-Dimethyl-2,6-octadien-1-alHMDB
(E)-3,7-Dimethyl-2,6-octadienalHMDB
(E)-NeralHMDB
GeranaldehydeHMDB
GeranialHMDB
beta-NeralHMDB
trans-3,7-Dimethyl-2,6-octadien-1-alHMDB
trans-GeranialHMDB
β-GeranialHMDB
β-NeralHMDB
3,7-Dimethyl-2,6-octadien-1-alHMDB
3,7-Dimethyl-2,6-octadienalHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal
Traditional Nameα-citral
CAS Registry Number141-27-5
SMILES
CC(C)=CCC\C(C)=C\C=O
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChI KeyWTEVQBCEXWBHNA-JXMROGBWSA-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
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point228.00 to 229.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1340 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP3.450The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.37ALOGPS
logP2.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.12 m³·mol⁻¹ChemAxon
Polarizability18.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.81731661259
DarkChem[M-H]-132.84931661259
DeepCCS[M+H]+139.8330932474
DeepCCS[M-H]-136.94530932474
DeepCCS[M-2H]-173.72430932474
DeepCCS[M+Na]+149.00930932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-139.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
GeranialCC(C)=CCC\C(C)=C\C=O1681.3Standard polar33892256
GeranialCC(C)=CCC\C(C)=C\C=O1212.4Standard non polar33892256
GeranialCC(C)=CCC\C(C)=C\C=O1257.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014l-9000000000-ccb0a3f327b5d2362bb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-131249cb1d7fb343fe102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-dcdfd8342f2d4ce5a4392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-3c1a8e898f563c833b2c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-00kf-9000000000-90723459c491953677052017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014l-9000000000-ccb0a3f327b5d2362bb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-131249cb1d7fb343fe102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-dcdfd8342f2d4ce5a4392018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-3c1a8e898f563c833b2c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-00kf-9000000000-90723459c491953677052018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014l-9000000000-ccb0a3f327b5d2362bb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-131249cb1d7fb343fe102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-dcdfd8342f2d4ce5a4392018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-3c1a8e898f563c833b2c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-00kf-9000000000-90723459c491953677052018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014l-9000000000-ccb0a3f327b5d2362bb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-131249cb1d7fb343fe102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-dcdfd8342f2d4ce5a4392018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-014i-9100000000-3c1a8e898f563c833b2c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranial EI-B (Non-derivatized)splash10-00kf-9000000000-90723459c491953677052018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranial GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-9300000000-625c688e32f3edaf287c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranial GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014l-9100000000-92c761fd6ee64c67e40e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 10V, Positive-QTOFsplash10-0udi-1900000000-84bd30b4e03200f6db522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 20V, Positive-QTOFsplash10-1010-8900000000-8aa62bcc7a1bcaa41a1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 40V, Positive-QTOFsplash10-0gb9-9000000000-79a3e6745a117da8309b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 10V, Negative-QTOFsplash10-0udi-0900000000-21d238fd55ee29af690f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 20V, Negative-QTOFsplash10-0udi-1900000000-b84583833bad67467cf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 40V, Negative-QTOFsplash10-052f-9700000000-a5e231c57e7f56a65d6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 10V, Negative-QTOFsplash10-0pb9-0900000000-70e7a03f5a911f54f0982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 20V, Negative-QTOFsplash10-00di-0900000000-3128155f72d867d463182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 40V, Negative-QTOFsplash10-014i-9100000000-9b92fab117afca4b3a0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 10V, Positive-QTOFsplash10-05o0-9100000000-9c5fcd575fed478bccf62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 20V, Positive-QTOFsplash10-05qc-9000000000-85ae79bf95f3094e7a852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranial 40V, Positive-QTOFsplash10-00kf-9000000000-1a9a16cf8ea66689ce6a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013702
KNApSAcK IDC00003035
Chemspider ID553578
KEGG Compound IDC01499
BioCyc IDGERANIAL
BiGG IDNot Available
Wikipedia LinkCitral
METLIN IDNot Available
PubChem Compound638011
PDB IDNot Available
ChEBI ID16980
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003432
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duarte MC, Figueira GM, Sartoratto A, Rehder VL, Delarmelina C: Anti-Candida activity of Brazilian medicinal plants. J Ethnopharmacol. 2005 Feb 28;97(2):305-11. Epub 2005 Jan 5. [PubMed:15707770 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.