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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:57:41 UTC

Update Date

2022-03-07 02:54:00 UTC

HMDB ID

HMDB0034167

Secondary Accession Numbers

HMDB34167

Metabolite Identification

Common Name

Falcarindiol 3-acetate

Description

Falcarindiol 3-acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Falcarindiol 3-acetate.

Structure

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

HMDB0034167
     RDKit          3D
Falcarindiol 3-acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.3163    1.7487    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    2.5935    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.8274   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    1.2740   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.9315   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5689   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.2851   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.0397   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.3612   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.2356   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.4018    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -0.0736    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    0.4331    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.5983    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.0031    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280   -0.9245    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -1.3143   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.1131   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    0.7345   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.5904   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -1.6898    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628   -0.8398   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.0400    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.6701    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    3.5996    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.6315   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    0.5866   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.9940   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.9881    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1384   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.6615    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -1.0199    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    0.8219    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2973    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.8514   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.5242    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.9862    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.1661    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.8745    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.4631    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -1.8939   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -1.9789   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -0.1230   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.8395   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.1920   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.4290    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.5736    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466   -1.9213   -0.1272 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
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv1652312151722182D          

 22 21  0  0  0  0            999 V2000
   14.3612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6467    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9323    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2178    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -1.4585    0.0000 C   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
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034167

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+

> <INCHI_KEY>
UZDRBZORBWOTCF-SDNWHVSQSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95078549596239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.816215090333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.501589886075095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4542045838307525

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.7772

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034167
     RDKit          3D
Falcarindiol 3-acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.3163    1.7487    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    2.5935    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.8274   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    1.2740   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.9315   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5689   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.2851   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.0397   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.3612   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.2356   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.4018    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -0.0736    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    0.4331    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.5983    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.0031    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280   -0.9245    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -1.3143   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.1131   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    0.7345   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.5904   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -1.6898    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628   -0.8398   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.0400    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.6701    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    3.5996    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.6315   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    0.5866   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.9940   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.9881    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1384   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.6615    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -1.0199    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    0.8219    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2973    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.8514   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.5242    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.9862    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.1661    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.8745    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.4631    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -1.8939   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -1.9789   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -0.1230   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.8395   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.1920   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.4290    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.5736    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466   -1.9213   -0.1272 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
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

HEADER    PROTEIN                                 15-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-DEC-17         0                                  
HETATM    1  C   UNK     0      26.808   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.474   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.140   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.807   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.473   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.139   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.806   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.472   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.138   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.805   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.805   4.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.471   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.137   1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.803   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.470   0.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.136  -0.413   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.802   0.357   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.469  -0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.135   0.357   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.469  -1.953   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.136  -1.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.470  -2.723   0.000  0.00  0.00           C+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0034167
HETATM    1  C1  UNL     1       6.316   1.749   1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.603   2.594   0.498  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.999   1.827  -1.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.375   1.274  -1.127  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.250   0.932  -1.201  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.922   0.569  -1.286  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.778   0.285  -1.351  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.374  -0.040  -1.415  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.156  -1.361  -1.817  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.236   0.236  -0.095  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.325  -0.402   0.337  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.895  -0.074   1.692  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.313   0.433   1.579  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.233  -0.598   0.941  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.625   0.003   0.877  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.628  -0.924   0.264  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.272  -1.314  -1.159  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.191  -0.113  -2.060  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.437   0.735  -0.428  1.00  0.00           O  
HETATM   20  C18 UNL     1       7.122  -0.590  -0.610  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.722  -1.690   0.177  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.263  -0.840  -1.513  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.076   1.040   2.020  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.040   2.670   2.321  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.709   3.600   0.364  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.662   2.631  -1.474  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.190   0.587  -2.153  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.375  -1.994  -1.089  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.185   0.988   0.593  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.762  -1.138  -0.312  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.269   0.662   2.210  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.940  -1.020   2.266  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.702   0.822   2.515  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.289   1.297   0.866  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.916  -0.851  -0.085  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.219  -1.524   1.524  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.627   0.986   0.370  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.934   0.166   1.932  1.00  0.00           H  
HETATM   39  H17 UNL     1      -6.717  -1.874   0.832  1.00  0.00           H  
HETATM   40  H18 UNL     1      -7.635  -0.463   0.263  1.00  0.00           H  
HETATM   41  H19 UNL     1      -5.318  -1.894  -1.162  1.00  0.00           H  
HETATM   42  H20 UNL     1      -7.120  -1.979  -1.494  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.227  -0.123  -2.622  1.00  0.00           H  
HETATM   44  H22 UNL     1      -6.353   0.840  -1.519  1.00  0.00           H  
HETATM   45  H23 UNL     1      -6.985  -0.192  -2.838  1.00  0.00           H  
HETATM   46  H24 UNL     1       7.760  -1.429   1.273  1.00  0.00           H  
HETATM   47  H25 UNL     1       7.051  -2.574   0.098  1.00  0.00           H  
HETATM   48  H26 UNL     1       8.747  -1.921  -0.127  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   19   26
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   10   27
CONECT    9   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   43   44   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
END

HMDB0034167
     RDKit          3D
Falcarindiol 3-acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
    6.3163    1.7487    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    2.5935    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988    1.8274   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    1.2740   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.9315   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.5689   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.2851   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.0397   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.3612   -1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.2356   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.4018    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -0.0736    1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    0.4331    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.5983    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.0031    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280   -0.9245    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717   -1.3143   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.1131   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    0.7345   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.5904   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217   -1.6898    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628   -0.8398   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.0400    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.6701    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    3.5996    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.6315   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    0.5866   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.9940   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.9881    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.1384   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.6615    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -1.0199    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    0.8219    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    1.2973    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.8514   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2193   -1.5242    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.9862    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    0.1661    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.8745    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.4631    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -1.8939   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201   -1.9789   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -0.1230   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.8395   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.1920   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -1.4290    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507   -2.5736    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466   -1.9213   -0.1272 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
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Falcarindiol 3-acetic acid	Generator
(9E)-8-Hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

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

Traditional Name

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

CAS Registry Number

111264-34-7

SMILES

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

InChI Identifier

InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+

InChI Key

UZDRBZORBWOTCF-SDNWHVSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034167)
Cell membrane (HMDB: HMDB0034167)

Biofluid or Excreta

Urine (HMDB: HMDB0034167)

Cellular substructure

Extracellular (HMDB: HMDB0034167)
Membrane (HMDB: HMDB0034167)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034167)

Source

Endogenous

Endogenous (HMDB: HMDB0034167)

Plant

Plant (HMDB: HMDB0034167)

Animal

Animal (HMDB: HMDB0034167)

Exogenous

Food

Food (HMDB: HMDB0034167)

Vegetable

Root vegetable

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034167)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034167)

Cellular process

Cell signaling (HMDB: HMDB0034167)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034167)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034167)

Nutrient

Nutrient (HMDB: HMDB0034167)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034167)

Emulsifier (HMDB: HMDB0034167)

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	1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.01	ALOGPS
logP	4.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	91.78 m³·mol⁻¹	ChemAxon
Polarizability	36.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	183.236	31661259
DarkChem	[M-H]-	180.534	31661259
DeepCCS	[M+H]+	177.178	30932474
DeepCCS	[M-H]-	174.82	30932474
DeepCCS	[M-2H]-	207.707	30932474
DeepCCS	[M+Na]+	183.272	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Falcarindiol 3-acetate	CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C	3597.6	Standard polar	33892256
Falcarindiol 3-acetate	CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C	2238.6	Standard non polar	33892256
Falcarindiol 3-acetate	CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C	2335.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Falcarindiol 3-acetate,1TMS,isomer #1	C=CC(C#CC#CC(/C=C/CCCCCCC)O[Si](C)(C)C)OC(C)=O	2293.4	Semi standard non polar	33892256
Falcarindiol 3-acetate,1TBDMS,isomer #1	C=CC(C#CC#CC(/C=C/CCCCCCC)O[Si](C)(C)C(C)(C)C)OC(C)=O	2519.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9270000000-efd429eb582e628c12e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (1 TMS) - 70eV, Positive	splash10-002f-9024000000-3ca52e7e5f2745579809	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falcarindiol 3-acetate 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 - Falcarindiol 3-acetate 10V, Positive-QTOF	splash10-0udi-1296000000-41a8706529368342a800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Positive-QTOF	splash10-01ox-4961000000-5da259c6e5aff732d276	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Positive-QTOF	splash10-052f-9520000000-8786771ba8a4772a8b4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Negative-QTOF	splash10-0udi-2369000000-40cac95e81d220003e63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Negative-QTOF	splash10-0pb9-6793000000-50d0ed314cdef687966e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Negative-QTOF	splash10-0a4l-8970000000-97cb520d7be075e8a833	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Negative-QTOF	splash10-0pb9-9036000000-f467c9b4bba6d8c634fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Negative-QTOF	splash10-0a4i-9020000000-ee13adc25dafad924b68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-63aab01f12b35dbfac2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Positive-QTOF	splash10-0fe0-0191000000-b458c57ff8cc7d472a79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Positive-QTOF	splash10-00g0-2590000000-1148ca376401b292db18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Positive-QTOF	splash10-004i-9500000000-dcc76f19f38f11449873	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012453

KNApSAcK ID

Not Available

Chemspider ID

35013704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840891

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Falcarindiol 3-acetate (HMDB0034167)

MOL for HMDB0034167 (Falcarindiol 3-acetate)

3D MOL for HMDB0034167 (Falcarindiol 3-acetate)

3D SDF for HMDB0034167 (Falcarindiol 3-acetate)

3D-SDF for HMDB0034167 (Falcarindiol 3-acetate)

PDB for HMDB0034167 (Falcarindiol 3-acetate)

3D PDB for HMDB0034167 (Falcarindiol 3-acetate)

SMILES for HMDB0034167 (Falcarindiol 3-acetate)

INCHI for HMDB0034167 (Falcarindiol 3-acetate)

Structure for HMDB0034167 (Falcarindiol 3-acetate)

3D Structure for HMDB0034167 (Falcarindiol 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra