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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:44 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030430

Secondary Accession Numbers

HMDB30430

Metabolite Identification

Common Name

Linalyl caprylate

Description

Linalyl caprylate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl caprylate.

Structure

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

HMDB0030430
     RDKit          3D
Linalyl caprylate
 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.7265   -3.0980   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -1.7963   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9095   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    0.5142   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0339    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6975   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.6632   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    1.4583    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    0.9630    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    2.8255   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.5078   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9748    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.0717    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.6028    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.9031    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.5017    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    0.6278    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.1290    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    0.0703   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    1.5378   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -3.5297   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -3.7602   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.3658   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.2560   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7557   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.6751   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.1309    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.5316    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.4753   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.9349    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.0775   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.7201    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.7785    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    0.0843    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    3.4954    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    3.1458   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    2.9014   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.6273    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.7943    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.9807    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.4637    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.1393    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.8725    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.3099   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.7017    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.1948    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.3064    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.3283   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.4641   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7509   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    2.0093    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0209   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END


  Mrv0541 05061305132D          

 20 19  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
    7.4763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    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
    7.8888    1.1270    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
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    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
    8.1908    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    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
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030430

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3

> <INCHI_KEY>
OJKMRECJBIPPRG-UHFFFAOYSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46956816873356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl octanoate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
6.011997035

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.060437393478625

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
86.98999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030430
     RDKit          3D
Linalyl caprylate
 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.7265   -3.0980   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -1.7963   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9095   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    0.5142   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0339    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6975   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.6632   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    1.4583    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    0.9630    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    2.8255   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.5078   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9748    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.0717    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.6028    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.9031    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.5017    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    0.6278    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.1290    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    0.0703   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    1.5378   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -3.5297   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -3.7602   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.3658   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.2560   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7557   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.6751   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.1309    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.5316    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.4753   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.9349    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.0775   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.7201    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.7785    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    0.0843    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    3.4954    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    3.1458   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    2.9014   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.6273    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.7943    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.9807    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.4637    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.1393    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.8725    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.3099   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.7017    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.1948    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.3064    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.3283   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.4641   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7509   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    2.0093    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0209   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.624   4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.291   1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.186   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.726   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.957   4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.289   4.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.291   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.622   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   18                                                            
CONECT    6    1    8                                                       
CONECT    7    2   18                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   15                                                       
CONECT   13   12   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16    3    4   13                                                  
CONECT   17   14   19   20                                                  
CONECT   18    5    7   15   20                                             
CONECT   19   17                                                            
CONECT   20   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0030430
HETATM    1  C1  UNL     1      -1.727  -3.098  -2.043  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.947  -1.796  -2.045  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.500  -0.909  -0.935  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.294   0.514  -1.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.515  -1.034   0.155  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.919  -0.697  -0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.225   0.663  -0.620  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.005   1.458   0.139  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.547   0.963   1.421  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.299   2.826  -0.343  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.254  -1.508  -0.517  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.520  -0.975   0.510  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.051   0.072   1.046  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.778  -1.603   0.916  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.501  -0.903   2.011  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.917   0.502   1.724  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.839   0.628   0.550  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.117  -0.129   0.707  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.963   0.070  -0.530  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.240   1.538  -0.675  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.202  -3.530  -1.203  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.040  -3.760  -2.834  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.471  -1.366  -2.885  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.759   1.256  -0.630  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.201   0.756  -1.458  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.726   0.675  -2.324  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.525  -2.131   0.467  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.177  -0.532   1.105  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.303  -1.475  -0.878  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.519  -0.935   0.777  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.881   1.077  -1.551  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.677   0.720   2.075  1.00  0.00           H  
HETATM   33  H13 UNL     1      -6.122   1.778   1.901  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.216   0.084   1.284  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.254   3.495   0.563  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.524   3.146  -1.087  1.00  0.00           H  
HETATM   37  H17 UNL     1      -6.301   2.901  -0.833  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.525  -2.627   1.299  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.439  -1.794   0.033  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.912  -0.981   2.960  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.452  -1.464   2.253  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.029   1.139   1.565  1.00  0.00           H  
HETATM   43  H23 UNL     1       3.483   0.872   2.609  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.372   0.310  -0.404  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.097   1.702   0.426  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.994  -1.195   0.939  1.00  0.00           H  
HETATM   47  H27 UNL     1       5.715   0.306   1.559  1.00  0.00           H  
HETATM   48  H28 UNL     1       5.403  -0.328  -1.414  1.00  0.00           H  
HETATM   49  H29 UNL     1       6.937  -0.464  -0.453  1.00  0.00           H  
HETATM   50  H30 UNL     1       7.231   1.751  -1.136  1.00  0.00           H  
HETATM   51  H31 UNL     1       6.188   2.009   0.335  1.00  0.00           H  
HETATM   52  H32 UNL     1       5.428   2.021  -1.276  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5   11
CONECT    4   24   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   32   33   34
CONECT   10   35   36   37
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   50   51   52
END

HMDB0030430
     RDKit          3D
Linalyl caprylate
 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.7265   -3.0980   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -1.7963   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9095   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    0.5142   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.0339    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6975   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    0.6632   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    1.4583    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474    0.9630    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    2.8255   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.5078   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9748    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.0717    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.6028    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.9031    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.5017    1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    0.6278    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.1290    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    0.0703   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    1.5378   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -3.5297   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -3.7602   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.3658   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.2560   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7557   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.6751   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.1309    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.5316    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -1.4753   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -0.9349    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.0775   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.7201    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.7785    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    0.0843    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    3.4954    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    3.1458   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    2.9014   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.6273    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.7943    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.9807    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -1.4637    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.1393    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.8725    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.3099   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    1.7017    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.1948    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    0.3064    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.3283   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.4641   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.7509   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    2.0093    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0209   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Linalyl caprylic acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl octanoate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl octanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl octanoate	HMDB
FEMA 2644	HMDB
Linalyl octanoate	HMDB
Linalyl octoate	HMDB
Octanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester	HMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester	HMDB
3,7-Dimethylocta-1,6-dien-3-yl octanoic acid	Generator

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl octanoate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl octanoate

CAS Registry Number

10024-64-3

SMILES

CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3

InChI Key

OJKMRECJBIPPRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0030430)
Cell membrane (HMDB: HMDB0030430)

Cellular substructure

Extracellular (HMDB: HMDB0030430)
Membrane (HMDB: HMDB0030430)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030430)

Source

Endogenous

Endogenous (HMDB: HMDB0030430)

Plant

Plant (HMDB: HMDB0030430)

Animal

Animal (HMDB: HMDB0030430)

Exogenous

Food

Food (HMDB: HMDB0030430)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030430)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030430)

Cellular process

Cell signaling (HMDB: HMDB0030430)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030430)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030430)

Nutrient

Nutrient (HMDB: HMDB0030430)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030430)

Emulsifier (HMDB: HMDB0030430)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	334.74 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0087 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.964 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	6.02	ALOGPS
logP	6.01	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	86.99 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	0	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]+	171.424	31661259
DarkChem	[M-H]-	169.392	31661259
DeepCCS	[M+H]+	178.713	30932474
DeepCCS	[M-H]-	176.355	30932474
DeepCCS	[M-2H]-	209.241	30932474
DeepCCS	[M+Na]+	184.837	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	177.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalyl caprylate	CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C	2125.7	Standard polar	33892256
Linalyl caprylate	CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C	1709.9	Standard non polar	33892256
Linalyl caprylate	CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C	1804.8	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 - Linalyl caprylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-9610000000-c671a4788828b2827310	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl caprylate 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 - Linalyl caprylate 10V, Positive-QTOF	splash10-001r-2890000000-b5e14de0a45c37a0085e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Positive-QTOF	splash10-0ar9-9710000000-16bad186982eb35748b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Positive-QTOF	splash10-014l-9100000000-0c4e9b353ff9d98ca426	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Negative-QTOF	splash10-004i-1690000000-dcd0d025de0db5e286ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Negative-QTOF	splash10-0fb9-1920000000-bc330bf7d61666f75067	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Negative-QTOF	splash10-0fbl-5900000000-e172c8f00c718351ca56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Negative-QTOF	splash10-004i-0190000000-cfdfa5bf07a6204e6a64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Negative-QTOF	splash10-000l-1910000000-6a1ee947ab1700b0e99b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Negative-QTOF	splash10-0fbi-3900000000-ef010282121ffe31ed54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Positive-QTOF	splash10-001r-9820000000-93c1cb6538cf2832664c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Positive-QTOF	splash10-001i-9200000000-365056c3d365d2fb9888	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Positive-QTOF	splash10-0019-9500000000-f7175812daa111ec11eb	2021-09-22	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

FDB002294

KNApSAcK ID

Not Available

Chemspider ID

55359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61435

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007321

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 Linalyl caprylate (HMDB0030430)

MOL for HMDB0030430 (Linalyl caprylate)

3D MOL for HMDB0030430 (Linalyl caprylate)

3D SDF for HMDB0030430 (Linalyl caprylate)

3D-SDF for HMDB0030430 (Linalyl caprylate)

PDB for HMDB0030430 (Linalyl caprylate)

3D PDB for HMDB0030430 (Linalyl caprylate)

SMILES for HMDB0030430 (Linalyl caprylate)

INCHI for HMDB0030430 (Linalyl caprylate)

Structure for HMDB0030430 (Linalyl caprylate)

3D Structure for HMDB0030430 (Linalyl caprylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra