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Showing metabocard for Dihydrocitronellal (HMDB0037806)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:03:58 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037806
Secondary Accession Numbers
  • HMDB37806
Metabolite Identification
Common NameDihydrocitronellal
DescriptionDihydrocitronellal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Dihydrocitronellal is a dry, grassy, and rose tasting compound. Based on a literature review very few articles have been published on Dihydrocitronellal.
Structure
Data?1563863091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037806 (Dihydrocitronellal)

  Mrv0541 05061310012D          

 11 10  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
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3D MOL for HMDB0037806 (Dihydrocitronellal)

HMDB0037806
     RDKit          3D
Dihydrocitronellal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.3676   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.6136   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.1126   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.7081    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.8687   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.4149   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.1843    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.5062   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.8093   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.0439    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.6721    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.3968   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.0868    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.3159   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.9985   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.4576    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.8975   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.7261    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.7516    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    0.0926    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -1.4470   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.7213   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.4090   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.2397   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.4549    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.1835    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.1940   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -0.9813   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.7688   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6178   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.7448    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
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3D SDF for HMDB0037806 (Dihydrocitronellal)

  Mrv0541 05061310012D          

 11 10  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037806

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
CBOBADCVMLMQRW-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.985545393514126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethyloctanal

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.37142258

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07184613223203

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270722238421

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.4733

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloctanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037806 (Dihydrocitronellal)

HMDB0037806
     RDKit          3D
Dihydrocitronellal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.3676   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.6136   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.1126   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.7081    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.8687   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.4149   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.1843    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    0.5062   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.8093   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.0439    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.6721    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.3968   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.0868    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.3159   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.9985   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.4576    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.8975   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.7261    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.7516    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    0.0926    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -1.4470   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.7213   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.4090   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.2397   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.4549    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.1835    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    1.1940   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -0.9813   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.7688   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6178   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    1.7448    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
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PDB for HMDB0037806 (Dihydrocitronellal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.056  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.278  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8   10   11                                                       
CONECT    9    2    4    6                                                  
CONECT   10    3    7    8                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037806 (Dihydrocitronellal)

COMPND    HMDB0037806
HETATM    1  C1  UNL     1      -4.155   0.368  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.065  -0.614  -0.624  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.702   0.113  -0.587  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.522   0.708   0.788  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.622  -0.869  -0.897  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.772  -0.415  -0.976  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.426   0.184   0.218  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.879   0.506  -0.208  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.502  -0.809  -0.612  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.625   1.044   0.957  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.311   0.672   2.061  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.739   1.397  -0.295  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.636   0.087   0.623  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.957   0.316  -1.118  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.200  -0.999  -1.655  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.078  -1.458   0.095  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.740   0.898  -1.357  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.505   0.726   1.343  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.174   1.752   0.758  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.825   0.093   1.365  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.934  -1.447  -1.830  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.631  -1.721  -0.125  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.795   0.409  -1.774  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.445  -1.240  -1.378  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.443  -0.455   1.119  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.021   1.183   0.474  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.854   1.194  -1.064  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.433  -0.981  -1.708  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.575  -0.769  -0.299  1.00  0.00           H  
HETATM   30  H19 UNL     1       2.978  -1.618  -0.086  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.423   1.745   0.835  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11   11   31
END
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SMILES for HMDB0037806 (Dihydrocitronellal)

CCC(C)CCCC(C)C=O
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INCHI for HMDB0037806 (Dihydrocitronellal)

InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FEMA 2390HMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name2,6-dimethyloctanal
Traditional Name2,6-dimethyloctanal
CAS Registry Number7779-07-9
SMILES
CCC(C)CCCC(C)C=O
InChI Identifier
InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3
InChI KeyCBOBADCVMLMQRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility58.11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.659 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB016951
KNApSAcK IDNot Available
Chemspider ID4576431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463910
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1424291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .