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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:46:15 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037519

Secondary Accession Numbers

HMDB37519

Metabolite Identification

Common Name

2-(5,8-Tetradecadienyl)cyclobutanone

Description

2-(5,8-Tetradecadienyl)cyclobutanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on 2-(5,8-Tetradecadienyl)cyclobutanone.

Structure

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

HMDB0037519
     RDKit          3D
2-(5,8-Tetradecadienyl)cyclobutanone
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.9109    0.7309    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5152    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -0.8105    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.2907    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.1225    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.9330    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.7172   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.8167   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4276   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2668   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.1067    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.3502   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.9785   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.2672   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    0.0062   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.0326    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690    0.7783    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    0.1589   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999   -0.1228   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0168    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456    0.5603    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.5861    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -1.3608    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -0.3718   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -1.0661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -1.7193   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    1.2546    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.3719   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.0487   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.3498    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.9477    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -0.2593   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    2.0896   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    2.7202   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.1612   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.4252    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.2967    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7535    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.0833   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.0669   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.4023    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.9312   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -1.9793   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -1.0670   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    0.9518   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.9694    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426    0.6905    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.8770    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    0.5306    1.9259 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
M  END

  Mrv0541 02241219422D          

 19 19  0  0  0  0            999 V2000
   -5.5050    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037519

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCC1CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
DAVBRGLWAOXZKF-AVQMFFATSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.4302

> <EXACT_MASS>
262.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7862398862213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.197592544666667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.51900152261139

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411764664534639

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.6661

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037519
     RDKit          3D
2-(5,8-Tetradecadienyl)cyclobutanone
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.9109    0.7309    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5152    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -0.8105    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.2907    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.1225    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.9330    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.7172   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.8167   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4276   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2668   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.1067    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.3502   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.9785   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.2672   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    0.0062   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.0326    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690    0.7783    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    0.1589   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999   -0.1228   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0168    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456    0.5603    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.5861    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -1.3608    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -0.3718   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -1.0661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -1.7193   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    1.2546    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.3719   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.0487   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.3498    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.9477    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -0.2593   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    2.0896   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    2.7202   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.1612   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.4252    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.2967    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7535    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.0833   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.0669   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.4023    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.9312   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -1.9793   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -1.0670   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    0.9518   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.9694    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426    0.6905    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.8770    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    0.5306    1.9259 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.276   0.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.276  -1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.364  -1.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.364   0.802   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.275   1.891   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.029  -1.891   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.700  -1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.367  -1.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.037  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.702  -1.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.376  -1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.959  -1.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.287  -1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.622  -1.891   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.949  -1.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284  -1.891   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.614  -1.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.946  -1.891   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.276  -1.122   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0037519
HETATM    1  C1  UNL     1       7.911   0.731   0.880  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.408  -0.515   0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.968  -0.810   0.521  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.037   0.291   0.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.631  -0.122   0.493  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.656   0.933   0.113  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.658   0.717  -0.732  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.704   1.817  -1.080  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.680   1.428  -0.695  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.915   0.267  -0.140  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.314  -0.107   0.240  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.629  -1.350  -0.540  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.943  -1.978  -0.351  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.176  -1.267  -0.704  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.520   0.006  -0.041  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.670   0.033   1.443  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.969   0.778   1.232  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.051   0.159  -0.108  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.900  -0.123  -0.926  1.00  0.00           O  
HETATM   20  H1  UNL     1       8.871   1.017   0.394  1.00  0.00           H  
HETATM   21  H2  UNL     1       8.146   0.560   1.951  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.237   1.586   0.805  1.00  0.00           H  
HETATM   23  H4  UNL     1       8.018  -1.361   0.524  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.512  -0.372  -0.884  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.843  -1.066   1.600  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.686  -1.719  -0.054  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.236   1.255   0.587  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.056   0.372  -1.000  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.338  -1.049  -0.071  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.512  -0.350   1.555  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.731   1.948   0.529  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.520  -0.259  -1.183  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.766   2.090  -2.134  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.959   2.720  -0.464  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.465   2.161  -0.904  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.125  -0.425   0.050  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.370  -0.297   1.346  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.963   0.754   0.010  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.413  -1.083  -1.616  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.780  -2.067  -0.288  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.976  -2.402   0.702  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.936  -2.931  -0.981  1.00  0.00           H  
HETATM   43  H24 UNL     1      -6.036  -1.979  -0.568  1.00  0.00           H  
HETATM   44  H25 UNL     1      -5.140  -1.067  -1.813  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.118   0.952  -0.453  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.785  -0.969   1.907  1.00  0.00           H  
HETATM   47  H28 UNL     1      -4.943   0.691   1.982  1.00  0.00           H  
HETATM   48  H29 UNL     1      -6.802   1.877   1.138  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.786   0.531   1.926  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   33   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   18   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   19
END

HMDB0037519
     RDKit          3D
2-(5,8-Tetradecadienyl)cyclobutanone
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.9109    0.7309    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5152    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -0.8105    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    0.2907    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.1225    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.9330    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    0.7172   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.8167   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4276   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2668   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.1067    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.3502   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.9785   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.2672   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    0.0062   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700    0.0326    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690    0.7783    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513    0.1589   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999   -0.1228   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0168    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456    0.5603    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.5861    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -1.3608    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -0.3718   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -1.0661    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -1.7193   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    1.2546    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.3719   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.0487   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -0.3498    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.9477    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -0.2593   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    2.0896   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    2.7202   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.1612   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.4252    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.2967    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7535    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.0833   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.0669   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.4023    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -2.9312   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0356   -1.9793   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -1.0670   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    0.9518   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.9694    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426    0.6905    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    1.8770    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    0.5306    1.9259 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Chlorophenyl)-n'-(6-methyl-2-pyridinyl)thiourea	HMDB

Chemical Formula

C₁₈H₃₀O

Average Molecular Weight

262.4302

Monoisotopic Molecular Weight

262.229665582

IUPAC Name

2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

Traditional Name

2-[(5E,8E)-tetradeca-5,8-dien-1-yl]cyclobutan-1-one

CAS Registry Number

152245-81-3

SMILES

CCCCC\C=C\C\C=C\CCCCC1CCC1=O

InChI Identifier

InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+

InChI Key

DAVBRGLWAOXZKF-AVQMFFATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037519)
Cell membrane (HMDB: HMDB0037519)

Source

Exogenous

Exogenous (HMDB: HMDB0037519)

Food

Food (HMDB: HMDB0037519)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037519)

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	0.00011 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.2	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	85.67 m³·mol⁻¹	ChemAxon
Polarizability	34.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.189	31661259
DarkChem	[M-H]-	171.04	31661259
DeepCCS	[M+H]+	168.502	30932474
DeepCCS	[M-H]-	165.884	30932474
DeepCCS	[M-2H]-	201.059	30932474
DeepCCS	[M+Na]+	177.306	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(5,8-Tetradecadienyl)cyclobutanone	CCCCC\C=C\C\C=C\CCCCC1CCC1=O	2518.8	Standard polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone	CCCCC\C=C\C\C=C\CCCCC1CCC1=O	1969.5	Standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone	CCCCC\C=C\C\C=C\CCCCC1CCC1=O	2039.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(5,8-Tetradecadienyl)cyclobutanone,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC1=C(O[Si](C)(C)C)CC1	2094.8	Semi standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC1=C(O[Si](C)(C)C)CC1	2173.5	Standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TMS,isomer #2	CCCCC/C=C/C/C=C/CCCCC1CC=C1O[Si](C)(C)C	2065.0	Semi standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TMS,isomer #2	CCCCC/C=C/C/C=C/CCCCC1CC=C1O[Si](C)(C)C	2085.0	Standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2334.1	Semi standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1	2342.0	Standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TBDMS,isomer #2	CCCCC/C=C/C/C=C/CCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2323.9	Semi standard non polar	33892256
2-(5,8-Tetradecadienyl)cyclobutanone,1TBDMS,isomer #2	CCCCC/C=C/C/C=C/CCCCC1CC=C1O[Si](C)(C)C(C)(C)C	2245.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fwc-9870000000-bc9b547f23fd3c799dfa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 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 - 2-(5,8-Tetradecadienyl)cyclobutanone 10V, Positive-QTOF	splash10-03di-0190000000-70f5a1523e08d674e23f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 20V, Positive-QTOF	splash10-0a4i-6590000000-69f9e28e311f1e0dcdc8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 40V, Positive-QTOF	splash10-052f-9730000000-7afe1da7097f336a003e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 10V, Negative-QTOF	splash10-03di-0090000000-22cd80b1d564dcc05d9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 20V, Negative-QTOF	splash10-03di-1090000000-ca8e7975782473c8d6a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 40V, Negative-QTOF	splash10-0006-9020000000-12341953e7c7ca31f6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 10V, Positive-QTOF	splash10-03di-9370000000-5e9f1404a160354cd635	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 20V, Positive-QTOF	splash10-014i-9110000000-877783ad50d4005f969d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 40V, Positive-QTOF	splash10-0693-9000000000-6905e7d00907c3bd35cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 10V, Negative-QTOF	splash10-03di-0090000000-6f04bbd9628b85800fcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 20V, Negative-QTOF	splash10-03di-1090000000-1ba4befbf8718239d312	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5,8-Tetradecadienyl)cyclobutanone 40V, Negative-QTOF	splash10-01bc-9410000000-b0c24c6ba944a7d7fd0d	2021-09-23	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

FDB016598

KNApSAcK ID

Not Available

Chemspider ID

35014425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101929256

PDB ID

Not Available

ChEBI ID

171994

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 2-(5,8-Tetradecadienyl)cyclobutanone (HMDB0037519)

MOL for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D MOL for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D SDF for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D-SDF for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

PDB for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D PDB for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

SMILES for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

INCHI for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

Structure for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

3D Structure for HMDB0037519 (2-(5,8-Tetradecadienyl)cyclobutanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra