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Showing metabocard for 3,7-Dimethyl-2,6-octadienal (HMDB0250303)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:18:23 UTC
Update Date2021-09-26 23:01:41 UTC
HMDB IDHMDB0250303
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,7-Dimethyl-2,6-octadienal
Descriptioncitral, also known as cis,trans-citral, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. citral is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,7-dimethyl-2,6-octadienal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,7-Dimethyl-2,6-octadienal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)


  Mrv1533004161520322D          

 11 10  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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

HMDB0250303
     RDKit          3D
3,7-Dimethyl-2,6-octadienal
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.8615   -1.0900   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2391   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.1380    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -0.7154   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.0378   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7530    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.1089    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.7722    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.0209   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.6559   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.2109    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -1.7704   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -1.7536    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -0.4904   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    1.9115   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.3564    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.3475    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -1.7192   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.0242   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.1714   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.7706   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -0.9186    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.0832    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -1.0192    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.7339    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.4710   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    2.5923   -1.0431 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  3
  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 HMDB0250303 (3,7-Dimethyl-2,6-octadienal)


  Mrv1533004161520322D          

 11 10  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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CC=O

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

> <INCHI_KEY>
WTEVQBCEXWBHNA-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.660159596081563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
50.12409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyl-2,6-octadienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

HMDB0250303
     RDKit          3D
3,7-Dimethyl-2,6-octadienal
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.8615   -1.0900   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2391   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.1380    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -0.7154   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.0378   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7530    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.1089    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.7722    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.0209   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    1.6559   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    1.2109    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -1.7704   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845   -1.7536    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -0.4904   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    1.9115   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.3564    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.3475    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -1.7192   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.0242   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.1714   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.7706   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -0.9186    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.0832    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -1.0192    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.7339    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    1.4710   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    2.5923   -1.0431 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  3
  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
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PDB for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

COMPND    HMDB0250303
HETATM    1  C1  UNL     1      -3.861  -1.090  -0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.654  -0.239  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.705   1.138   0.392  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.537  -0.715  -0.634  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.257   0.038  -0.707  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.756  -0.753   0.108  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.086  -0.109   0.121  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.174  -0.772   0.877  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.347   1.021  -0.506  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.655   1.656  -0.494  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.661   1.211   0.100  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.920  -1.770  -0.999  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.885  -1.754   0.779  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.805  -0.490  -0.060  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.569   1.911  -0.414  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.655   1.356   0.924  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.895   1.348   1.125  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.508  -1.719  -1.020  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.408   1.024  -0.233  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.101   0.171  -1.735  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.825  -1.771  -0.360  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.414  -0.919   1.141  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.531  -0.083   1.668  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.008  -1.019   0.186  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.813  -1.734   1.349  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.510   1.471  -1.050  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.776   2.592  -1.043  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 HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

CC(C)=CCCC(C)=CC=O
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INCHI for HMDB0250303 (3,7-Dimethyl-2,6-octadienal)

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,7-Dimethyl-2,6-octadienalChEBI
cis,trans-CitralChEBI
(Z)-CitralMeSH
NeralMeSH
(e)-CitralMeSH
GeranialMeSH
Citral aMeSH
Citral bMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name3,7-dimethylocta-2,6-dienal
Traditional Name3,7-dimethyl-2,6-octadienal
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CC=O
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
InChI KeyWTEVQBCEXWBHNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • 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 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
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
Polarizability18.66 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
DeepCCS[M+H]+133.04530932474
DeepCCS[M-H]-129.26430932474
DeepCCS[M-2H]-166.73730932474
DeepCCS[M+Na]+142.07630932474
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
3,7-Dimethyl-2,6-octadienalCC(C)=CCCC(C)=CC=O1681.3Standard polar33892256
3,7-Dimethyl-2,6-octadienalCC(C)=CCCC(C)=CC=O1212.4Standard non polar33892256
3,7-Dimethyl-2,6-octadienalCC(C)=CCCC(C)=CC=O1257.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-9300000000-671023d22ebea55bb0782021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadienal 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 - 3,7-Dimethyl-2,6-octadienal 10V, Positive-QTOFsplash10-0udi-1900000000-84bd30b4e03200f6db522015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Positive-QTOFsplash10-1010-8900000000-d209de01d9e4e3c836d42015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Positive-QTOFsplash10-0gb9-9000000000-d348f8b437f3fc29702a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 10V, Positive-QTOFsplash10-0udi-1900000000-84bd30b4e03200f6db522015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Positive-QTOFsplash10-1010-8900000000-d209de01d9e4e3c836d42015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Positive-QTOFsplash10-0gb9-9000000000-d348f8b437f3fc29702a2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 10V, Negative-QTOFsplash10-0udi-0900000000-21d238fd55ee29af690f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Negative-QTOFsplash10-0udi-1900000000-b84583833bad67467cf02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Negative-QTOFsplash10-052f-9700000000-3265378aff85959903232015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 10V, Negative-QTOFsplash10-0udi-0900000000-21d238fd55ee29af690f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Negative-QTOFsplash10-0udi-1900000000-b84583833bad67467cf02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Negative-QTOFsplash10-052f-9700000000-3265378aff85959903232015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 10V, Positive-QTOFsplash10-05o0-9100000000-9c5fcd575fed478bccf62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Positive-QTOFsplash10-05qc-9000000000-85ae79bf95f3094e7a852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Positive-QTOFsplash10-00kf-9000000000-1a9a16cf8ea66689ce6a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 10V, Negative-QTOFsplash10-0pb9-0900000000-70e7a03f5a911f54f0982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 20V, Negative-QTOFsplash10-00di-0900000000-3128155f72d867d463182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadienal 40V, Negative-QTOFsplash10-014i-9100000000-9b92fab117afca4b3a0a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCitral
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID23316
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]