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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:20:06 UTC

Update Date

2021-09-23 16:20:06 UTC

HMDB ID

HMDB0302252

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Hydroxyfalcarinone

Description

(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on (9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one.

Structure

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

HMDB0302252
     RDKit          3D
8-Hydroxyfalcarinone
 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7596    1.5456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.0863    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    0.2634    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.0059    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.2394    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6418    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.1040    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4798    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9541    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.2334    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.8352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.0090   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.1409   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1417   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2562   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.5370    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    0.5633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.1611    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    1.2430   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106    1.3195    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    2.1640    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    1.3262   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.8661   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.3578    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.1626    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.9930   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.2390   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0787   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1076   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6717   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6255    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.1229    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.6210    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.4756   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7149   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5025    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.1162    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7854   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.2202    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.3205   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    0.9671   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  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  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

  Mrv0541 02241212572D          

 19 18  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302252

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+

> <INCHI_KEY>
STNWZOBISHHDCD-GXDHUFHOSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.046999157876016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.142455071999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23488123336914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5708629485243373

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.93409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302252
     RDKit          3D
8-Hydroxyfalcarinone
 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7596    1.5456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.0863    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    0.2634    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.0059    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.2394    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6418    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.1040    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4798    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9541    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.2334    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.8352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.0090   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.1409   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1417   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2562   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.5370    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    0.5633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.1611    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    1.2430   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106    1.3195    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    2.1640    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    1.3262   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.8661   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.3578    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.1626    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.9930   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.2390   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0787   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1076   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6717   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6255    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.1229    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.6210    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.4756   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7149   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5025    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.1162    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7854   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.2202    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.3205   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    0.9671   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  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  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.956   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.956   9.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.956  11.137   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.622  11.907   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.289  11.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.289  13.447   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0302252
HETATM    1  C1  UNL     1       9.760   1.546   0.771  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.548   1.086   0.584  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.921   0.263   1.586  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.554  -0.006   2.640  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.577  -0.239   1.366  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.454  -0.642   1.172  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.132  -1.104   0.929  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.003  -1.480   0.716  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.636  -1.954   0.476  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.970  -2.233   1.669  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.877  -0.835  -0.174  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.047  -1.009  -1.166  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.676   0.141  -1.767  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.167  -0.142  -1.591  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.416  -0.256  -0.103  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.863  -0.537   0.205  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.773   0.563  -0.314  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.192   0.161   0.059  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.156   1.243  -0.445  1.00  0.00           C  
HETATM   20  H1  UNL     1      10.311   1.319   1.674  1.00  0.00           H  
HETATM   21  H2  UNL     1      10.253   2.164   0.037  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.027   1.326  -0.319  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.618  -2.866  -0.147  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.673  -1.358   2.028  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.045   0.163   0.221  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.131  -1.993  -1.570  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.406   0.239  -2.833  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.389   1.079  -1.257  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.424  -1.108  -2.039  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.713   0.672  -2.070  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.061   0.625   0.462  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.831  -1.123   0.257  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.977  -0.621   1.291  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.174  -1.476  -0.267  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.664   0.715  -1.392  1.00  0.00           H  
HETATM   36  H17 UNL     1      -4.567   1.502   0.263  1.00  0.00           H  
HETATM   37  H18 UNL     1      -6.228   0.116   1.154  1.00  0.00           H  
HETATM   38  H19 UNL     1      -6.411  -0.785  -0.442  1.00  0.00           H  
HETATM   39  H20 UNL     1      -6.880   2.220   0.002  1.00  0.00           H  
HETATM   40  H21 UNL     1      -7.123   1.321  -1.532  1.00  0.00           H  
HETATM   41  H22 UNL     1      -8.183   0.967  -0.132  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   27   28
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   39   40   41
END

HMDB0302252
     RDKit          3D
8-Hydroxyfalcarinone
 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7596    1.5456    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    1.0863    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    0.2634    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.0059    2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -0.2394    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -0.6418    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.1040    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4798    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9541    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.2334    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.8352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.0090   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.1409   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1417   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -0.2562   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.5370    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    0.5633   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    0.1611    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    1.2430   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106    1.3195    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    2.1640    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269    1.3262   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.8661   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -1.3578    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.1626    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.9930   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    0.2390   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0787   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -1.1076   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.6717   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6255    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.1229    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.6210    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.4756   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7149   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    1.5025    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.1162    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7854   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805    2.2202    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    1.3205   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    0.9671   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  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  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

Traditional Name

(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+

InChI Key

STNWZOBISHHDCD-GXDHUFHOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302252)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

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
logP	4.7	ALOGPS
logP	5.14	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.93 m³·mol⁻¹	ChemAxon
Polarizability	32.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	169.403	32859911
AllCCS	[M+H-H2O]+	165.973	32859911
AllCCS	[M+Na]+	173.505	32859911
AllCCS	[M+NH4]+	172.589	32859911
AllCCS	[M-H]-	168.453	32859911
AllCCS	[M+Na-2H]-	169.498	32859911
AllCCS	[M+HCOO]-	170.785	32859911
DeepCCS	[M+H]+	166.72	30932474
DeepCCS	[M-H]-	164.362	30932474
DeepCCS	[M-2H]-	197.248	30932474
DeepCCS	[M+Na]+	173.273	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Negative-QTOF	splash10-0a4i-0290000000-7115c972e8a245710c9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Negative-QTOF	splash10-0pdi-2790000000-1349e06367a6fad2d63b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Negative-QTOF	splash10-0ufr-7920000000-dfd9bc7e56dade410187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Negative-QTOF	splash10-0a4i-0090000000-732764699572c35ea1ea	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Negative-QTOF	splash10-0pdi-2590000000-bdd0a0cc4bc0f9c4cd83	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Negative-QTOF	splash10-0092-2900000000-af6f8afed32b9eec94c2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Positive-QTOF	splash10-0a4i-0190000000-722e63d09026895f23f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Positive-QTOF	splash10-0a4i-5940000000-c7960e87006971d5d6e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Positive-QTOF	splash10-0kbf-9700000000-bc887cb7f5f7881e2e5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 10V, Positive-QTOF	splash10-052f-1890000000-a69f78bcefda8647022e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 20V, Positive-QTOF	splash10-00dl-3950000000-a56f799091506dbfc912	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyfalcarinone 40V, Positive-QTOF	splash10-014i-9800000000-5f9414a437164b118fa4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB003901

KNApSAcK ID

Not Available

Chemspider ID

59696309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 8-Hydroxyfalcarinone (HMDB0302252)

MOL for HMDB0302252 (8-Hydroxyfalcarinone)

3D MOL for HMDB0302252 (8-Hydroxyfalcarinone)

3D SDF for HMDB0302252 (8-Hydroxyfalcarinone)

3D-SDF for HMDB0302252 (8-Hydroxyfalcarinone)

PDB for HMDB0302252 (8-Hydroxyfalcarinone)

3D PDB for HMDB0302252 (8-Hydroxyfalcarinone)

SMILES for HMDB0302252 (8-Hydroxyfalcarinone)

INCHI for HMDB0302252 (8-Hydroxyfalcarinone)

Structure for HMDB0302252 (8-Hydroxyfalcarinone)

3D Structure for HMDB0302252 (8-Hydroxyfalcarinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra