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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:27:37 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038178

Secondary Accession Numbers

HMDB38178

Metabolite Identification

Common Name

Davanone

Description

Davanone belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on Davanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038178
     RDKit          3D
Davanone
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.5937    2.3540    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.0603    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.4445   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.0365   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.0434   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.5713   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6055   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.9496    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.2625   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.1096    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.0502   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.0977    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4411    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.3033    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.6915    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -0.1975   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.6143   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.8603    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    2.9556    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.4329    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.4325   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.1125   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    2.0581   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.2411   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.3573    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.4843   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -2.6242   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.5185   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.9496    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.1623   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.4834    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -3.1156   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.5437    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.1256    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.4740    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.2143    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.7013    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    2.2232    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    0.2367    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    0.2119   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.3018   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END


  Mrv0541 05061310162D          

 17 17  0  0  0  0            999 V2000
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -3.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038178

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CCC(C)(O1)C=C)C(=O)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3

> <INCHI_KEY>
FJKKZNIYYVEYOL-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.725192986738023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.720428171

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.986393971184789

> <JCHEM_PKA_STRONGEST_BASIC>
-4.218266904144784

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.8319

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038178
     RDKit          3D
Davanone
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.5937    2.3540    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.0603    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.4445   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.0365   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.0434   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.5713   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6055   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.9496    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.2625   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.1096    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.0502   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.0977    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4411    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.3033    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.6915    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -0.1975   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.6143   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.8603    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    2.9556    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.4329    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.4325   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.1125   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    2.0581   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.2411   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.3573    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.4843   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -2.6242   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.5185   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.9496    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.1623   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.4834    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -3.1156   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.5437    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.1256    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.4740    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.2143    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.7013    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    2.2232    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    0.2367    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    0.2119   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.3018   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

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      -1.477   2.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.547  -8.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.705  -6.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173  -6.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.543  -3.104   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   15                                                            
CONECT    6    1   15                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11    2    3    7                                                  
CONECT   12    4   13   14                                                  
CONECT   13    8   12   16                                                  
CONECT   14    9   12   17                                                  
CONECT   15    5    6   10   17                                             
CONECT   16   13                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0038178
HETATM    1  C1  UNL     1      -3.594   2.354   1.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.360   1.060   1.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.072   0.445  -0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.045   1.036  -1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.374  -1.043  -0.185  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.363  -1.571  -1.141  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.245  -0.606  -1.016  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.230  -0.950   0.036  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.450  -2.263  -0.177  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.822   0.110   0.036  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.786   1.050  -0.762  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.962   0.098   0.981  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.211  -0.441   0.388  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.290   0.303   0.310  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.254   1.691   0.819  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.577  -0.197  -0.277  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.802   0.614  -0.691  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.811   2.860   2.100  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.570   2.956   0.275  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.377   0.433   1.968  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.065   0.432  -2.192  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.073   1.112  -0.835  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.738   2.058  -1.566  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.436  -1.241  -0.503  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.245  -1.357   0.855  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.789  -1.484  -2.178  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.100  -2.624  -1.014  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.740  -0.519  -1.998  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.679  -0.950   1.049  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.136  -2.162  -1.046  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.079  -2.483   0.709  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.230  -3.116  -0.318  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.744  -0.544   1.874  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.113   1.126   1.406  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.158  -1.474   0.032  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.432   2.214   0.248  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.001   1.701   1.899  1.00  0.00           H  
HETATM   38  H21 UNL     1       5.216   2.223   0.655  1.00  0.00           H  
HETATM   39  H22 UNL     1       6.387   0.237   0.375  1.00  0.00           H  
HETATM   40  H23 UNL     1       5.666   0.212  -1.287  1.00  0.00           H  
HETATM   41  H24 UNL     1       5.653  -1.302  -0.234  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    5   17
CONECT    4   21   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   17   28
CONECT    8    9   10   29
CONECT    9   30   31   32
CONECT   10   11   11   12
CONECT   12   13   33   34
CONECT   13   14   14   35
CONECT   14   15   16
CONECT   15   36   37   38
CONECT   16   39   40   41
END

HMDB0038178
     RDKit          3D
Davanone
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.5937    2.3540    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    1.0603    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.4445   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.0365   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.0434   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.5713   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6055   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.9496    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -2.2625   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.1096    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.0502   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.0977    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4411    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.3033    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    1.6915    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -0.1975   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.6143   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.8603    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    2.9556    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.4329    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.4325   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.1125   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    2.0581   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.2411   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -1.3573    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.4843   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -2.6242   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.5185   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.9496    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.1623   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.4834    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -3.1156   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -0.5437    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.1256    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.4740    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    2.2143    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.7013    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    2.2232    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    0.2367    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    0.2119   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.3018   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17  3  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(5-ethenyltetrahydro-5-Methyl-2-furanyl)-6-methyl-5-hepten-3-one, 9ci	HMDB
Davanone c	HMDB
Davanone	MeSH

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Weight

236.3499

Monoisotopic Molecular Weight

236.177630012

IUPAC Name

2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-one

Traditional Name

2-(5-ethenyl-5-methyloxolan-2-yl)-6-methylhept-5-en-3-one

CAS Registry Number

30810-99-2

SMILES

CC(C1CCC(C)(O1)C=C)C(=O)CC=C(C)C

InChI Identifier

InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3

InChI Key

FJKKZNIYYVEYOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038178)

Cellular substructure

Membrane (HMDB: HMDB0038178)

Source

Exogenous

Food

Food (HMDB: HMDB0038178)

Not Available

Nutrient (HMDB: HMDB0038178)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038178)

Emulsifier (HMDB: HMDB0038178)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.72	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.99	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.83 m³·mol⁻¹	ChemAxon
Polarizability	27.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.471	31661259
DarkChem	[M-H]-	153.044	31661259
DeepCCS	[M+H]+	163.414	30932474
DeepCCS	[M-H]-	161.056	30932474
DeepCCS	[M-2H]-	193.942	30932474
DeepCCS	[M+Na]+	169.507	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	155.0	32859911
AllCCS	[M+NH4]+	162.2	32859911
AllCCS	[M+Na]+	163.2	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	165.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Davanone	CC(C1CCC(C)(O1)C=C)C(=O)CC=C(C)C	2064.8	Standard polar	33892256
Davanone	CC(C1CCC(C)(O1)C=C)C(=O)CC=C(C)C	1525.2	Standard non polar	33892256
Davanone	CC(C1CCC(C)(O1)C=C)C(=O)CC=C(C)C	1558.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Davanone,1TMS,isomer #1	C=CC1(C)CCC(C(C)=C(CC=C(C)C)O[Si](C)(C)C)O1	1714.9	Semi standard non polar	33892256
Davanone,1TMS,isomer #1	C=CC1(C)CCC(C(C)=C(CC=C(C)C)O[Si](C)(C)C)O1	1674.2	Standard non polar	33892256
Davanone,1TMS,isomer #2	C=CC1(C)CCC(C(C)C(=CC=C(C)C)O[Si](C)(C)C)O1	1711.6	Semi standard non polar	33892256
Davanone,1TMS,isomer #2	C=CC1(C)CCC(C(C)C(=CC=C(C)C)O[Si](C)(C)C)O1	1622.5	Standard non polar	33892256
Davanone,1TBDMS,isomer #1	C=CC1(C)CCC(C(C)=C(CC=C(C)C)O[Si](C)(C)C(C)(C)C)O1	1948.9	Semi standard non polar	33892256
Davanone,1TBDMS,isomer #1	C=CC1(C)CCC(C(C)=C(CC=C(C)C)O[Si](C)(C)C(C)(C)C)O1	1856.1	Standard non polar	33892256
Davanone,1TBDMS,isomer #2	C=CC1(C)CCC(C(C)C(=CC=C(C)C)O[Si](C)(C)C(C)(C)C)O1	1933.6	Semi standard non polar	33892256
Davanone,1TBDMS,isomer #2	C=CC1(C)CCC(C(C)C(=CC=C(C)C)O[Si](C)(C)C(C)(C)C)O1	1824.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Davanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-9110000000-aaf6674ad5f64a77d059	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Davanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 10V, Positive-QTOF	splash10-000i-6690000000-abcd13e1f044e7c469f1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 20V, Positive-QTOF	splash10-00kb-9510000000-aa4127db59ae66cb14af	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 40V, Positive-QTOF	splash10-1029-9000000000-e1075a7bf37ce4231305	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 10V, Negative-QTOF	splash10-000i-0190000000-edca279515d0265e7832	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 20V, Negative-QTOF	splash10-000i-5950000000-9fd59f04827b62af915d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 40V, Negative-QTOF	splash10-06gi-9500000000-37a2e6b98900cd35ae65	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 10V, Positive-QTOF	splash10-0ap0-3920000000-1cc662416b126843797f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 20V, Positive-QTOF	splash10-067i-9600000000-7c88c6701cc22787aeb0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 40V, Positive-QTOF	splash10-0159-9400000000-88eff5c0ac9d53f72940	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 10V, Negative-QTOF	splash10-03di-1930000000-1e5350ad7d6262901bb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 20V, Negative-QTOF	splash10-052r-4940000000-acf3a2b7b11c53d6adb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Davanone 40V, Negative-QTOF	splash10-0a6r-6900000000-8a8e4d4eb6c7cefa42f5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017417

KNApSAcK ID

C00011443

Chemspider ID

453393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519782

PDB ID

Not Available

ChEBI ID

173721

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Davanone (HMDB0038178)

MOL for HMDB0038178 (Davanone)

3D MOL for HMDB0038178 (Davanone)

3D SDF for HMDB0038178 (Davanone)

3D-SDF for HMDB0038178 (Davanone)

PDB for HMDB0038178 (Davanone)

3D PDB for HMDB0038178 (Davanone)

SMILES for HMDB0038178 (Davanone)

INCHI for HMDB0038178 (Davanone)

Structure for HMDB0038178 (Davanone)

3D Structure for HMDB0038178 (Davanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra