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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:31:40 UTC

Update Date

2022-03-07 02:52:14 UTC

HMDB ID

HMDB0029632

Secondary Accession Numbers

HMDB0062710
HMDB29632
HMDB62710

Metabolite Identification

Common Name

Oleyl alcohol

Description

Oleyl alcohol (also octadecenol or cis-9-octadecen-1-ol) is a non-ionic, unsaturated fatty alcohol. It is an emulsion stabilizer, antifoam agent, detergent, and release agent for food applications. Oleyl alcohol is found in fish oils and inedible beef fat. It belongs to the family of fatty alcohols. These are aliphatic alcohols consisting of a chain of 8 to 22 carbon atoms (do not have to bear a carboxylic acid group) (Wikipedia ).

Structure

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

HMDB0029632
     RDKit          3D
Oleyl alcohol
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3644    0.1293    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080   -0.3912    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.3774    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -0.1055   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    0.6260   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.4364   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.1251   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.5652   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1594   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.4638   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.9509   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.5346   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -1.3853   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0632   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.3752    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    0.8978    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.5896    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410   -0.2824    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085   -0.5684    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -0.4921    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    0.0817    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    1.1702    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -1.4616    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -0.2709   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.1805    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.4633    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.0099   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1947   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.7039   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.2811   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.9083    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.6497    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    2.2077   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.9458    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.0040   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.4938   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.2598   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.9998   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.4900   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.3663   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.2081    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.6747   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.9174   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -2.0148    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6495   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.4438    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -0.9464    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -0.9081   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.4966    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    1.5101   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    1.4920    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8551   -0.0166   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    0.2060    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641   -1.2851    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3844   -1.3171    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
M  END

      
  Mrv1652301131800042D          

 19 18  0  0  0  0            999 V2000
 2502.6687 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8433 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1283 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4134 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6986 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9837 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2687 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5539 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8390 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1243 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3855 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.1004 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8154 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5302 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.2450 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2506.9600 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.6748 2502.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.3898 2502.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.1045 2502.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  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  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029632

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-

> <INCHI_KEY>
ALSTYHKOOCGGFT-KTKRTIGZSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.4778

> <EXACT_MASS>
268.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09484146315165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-ol

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
6.667361599333333

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821991913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096607371

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
87.6655

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
conditioner 1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029632
     RDKit          3D
Oleyl alcohol
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3644    0.1293    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080   -0.3912    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.3774    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -0.1055   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    0.6260   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.4364   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.1251   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.5652   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1594   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.4638   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.9509   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.5346   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -1.3853   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0632   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.3752    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    0.8978    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.5896    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410   -0.2824    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085   -0.5684    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -0.4921    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    0.0817    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    1.1702    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -1.4616    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -0.2709   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.1805    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.4633    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.0099   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1947   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.7039   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.2811   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.9083    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.6497    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    2.2077   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.9458    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.0040   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.4938   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.2598   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.9998   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.4900   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.3663   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.2081    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.6747   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.9174   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -2.0148    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6495   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.4438    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -0.9464    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -0.9081   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.4966    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    1.5101   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    1.4920    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8551   -0.0166   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    0.2060    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641   -1.2851    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3844   -1.3171    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
M  END

HEADER    PROTEIN                                 13-JAN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-18         0                                  
HETATM    1  C   UNK     0    4671.6484671.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4670.1074671.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4668.7734671.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4667.4384671.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4666.1044671.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4664.7704671.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4663.4354671.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4662.1014671.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4660.7664671.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4659.4324671.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4672.9864671.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4674.3214671.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4675.6554671.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4676.9904671.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4678.3244671.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4679.6594671.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4680.9934671.931   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4682.3284671.163   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    4683.6624671.931   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
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                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0029632
HETATM    1  C1  UNL     1       8.364   0.129   1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.708  -0.391   0.517  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.403   0.377   0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.707  -0.106  -0.909  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.414   0.626  -1.151  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.469   0.436  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.148   1.125  -0.154  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.465   0.565  -1.420  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.173   1.159  -1.647  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.949   0.464  -1.684  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.971  -0.951  -1.499  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.701  -1.535  -0.353  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.145  -1.385  -0.202  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.780  -0.063  -0.033  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.302  -0.375   0.151  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.059   0.898   0.334  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.523   0.590   0.503  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.741  -0.282   1.702  1.00  0.00           C  
HETATM   19  O1  UNL     1      -9.108  -0.568   1.870  1.00  0.00           O  
HETATM   20  H1  UNL     1       8.074  -0.492   2.640  1.00  0.00           H  
HETATM   21  H2  UNL     1       9.470   0.082   1.587  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.034   1.170   1.931  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.479  -1.462   0.692  1.00  0.00           H  
HETATM   24  H5  UNL     1       8.352  -0.271  -0.370  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.808   0.181   1.235  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.606   1.463   0.258  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.379  -0.010  -1.797  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.493  -1.195  -0.829  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.685   1.704  -1.284  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.006   0.281  -2.134  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.967   0.908   0.889  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.303  -0.650   0.175  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.288   2.208  -0.352  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.528   0.946   0.730  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.137   1.004  -2.243  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.618  -0.494  -1.519  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.137   2.260  -1.798  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.900   1.000  -1.897  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.002  -1.490  -1.592  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.525  -1.366  -2.439  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.129  -1.208   0.577  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.507  -2.675  -0.320  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.622  -1.917  -1.107  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.528  -2.015   0.682  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.732   0.649  -0.846  1.00  0.00           H  
HETATM   46  H27 UNL     1      -3.462   0.444   0.898  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.324  -0.946   1.091  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.600  -0.908  -0.748  1.00  0.00           H  
HETATM   49  H30 UNL     1      -5.682   1.497   1.182  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.904   1.510  -0.589  1.00  0.00           H  
HETATM   51  H32 UNL     1      -8.152   1.492   0.496  1.00  0.00           H  
HETATM   52  H33 UNL     1      -7.855  -0.017  -0.390  1.00  0.00           H  
HETATM   53  H34 UNL     1      -7.365   0.206   2.605  1.00  0.00           H  
HETATM   54  H35 UNL     1      -7.264  -1.285   1.526  1.00  0.00           H  
HETATM   55  H36 UNL     1      -9.384  -1.317   1.255  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   55
END

HMDB0029632
     RDKit          3D
Oleyl alcohol
 55 54  0  0  0  0  0  0  0  0999 V2000
    8.3644    0.1293    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080   -0.3912    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.3774    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -0.1055   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    0.6260   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.4364   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    1.1251   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.5652   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1594   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.4638   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.9509   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.5346   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -1.3853   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0632   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.3752    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    0.8978    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228    0.5896    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410   -0.2824    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1085   -0.5684    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -0.4921    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    0.0817    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    1.1702    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -1.4616    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -0.2709   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.1805    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.4633    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.0099   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.1947   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.7039   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.2811   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.9083    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.6497    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    2.2077   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.9458    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.0040   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.4938   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.2598   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.9998   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.4900   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.3663   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.2081    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -2.6747   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.9174   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -2.0148    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.6495   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624    0.4438    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3237   -0.9464    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -0.9081   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823    1.4966    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    1.5101   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524    1.4920    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8551   -0.0166   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    0.2060    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641   -1.2851    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3844   -1.3171    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9Z)-9-Octadecen-1-ol	ChEBI
(Z)-9-Octadecen-1-ol	ChEBI
(Z)-9-Octadecenol	ChEBI
(Z)-Octadec-9-en-1-ol	ChEBI
cis-9-Octadecen-1-ol	ChEBI
cis-9-Octadecenol	ChEBI
cis-9-Octadecenyl alcohol	ChEBI
Witcohol 85	Kegg
Oleol	HMDB
Oleyl alcohol, (Z)-isomer	HMDB
(9Z)-Octadecen-1-ol	HMDB
(9Z)-Octadec-9-en-1-ol	HMDB
(Z)-Octadec-9-enol	HMDB
9(Z)-Octadecen-1-ol	HMDB
9-Octadecen-1-ol	HMDB
Adol 34	HMDB
Adol 80	HMDB
Adol 85	HMDB
Adol 90	HMDB
Anjecol 90N	HMDB
Anjecol 90NR	HMDB
Atalco O	HMDB
Cachalot O-1	HMDB
Cachalot O-15	HMDB
Cachalot O-3	HMDB
Cachalot O-8	HMDB
cis-Laquo deltaraquo 9-octadecenol	HMDB
cis-Octadecen-1-ol	HMDB
Conditioner 1	HMDB
Crodacol a.10	HMDB
Crodacol-O	HMDB
Dermaffine	HMDB
Fancol oa-95	HMDB
Francol oa-95	HMDB
H.D. eutanol	HMDB
HD Oleyl alcohol 70/75	HMDB
HD Oleyl alcohol 80/85	HMDB
HD Oleyl alcohol 90/95	HMDB
HD Oleyl alcohol CG	HMDB
HD-Echelon 90/95	HMDB
HD-Eutanol	HMDB
HD-Ocenol 90/95	HMDB
HD-Ocenol K	HMDB
Lancol	HMDB
Lipocol O	HMDB
Loxanol 95	HMDB
Loxanol m	HMDB
Novol	HMDB
Ocenol	HMDB
Oceol	HMDB
Octadec-9-en-1-ol	HMDB
Octadec-9Z-enol	HMDB
Octadecenol	HMDB
Oleic alcohol	HMDB
Oleo alcohol	HMDB
Oleoyl alcohol	HMDB
Oleyl alcohol (NF)	HMDB
Olive alcohol	HMDB
Satol	HMDB
Sipol O	HMDB
Siponol OC	HMDB
Unjecol 110	HMDB
Unjecol 50	HMDB
Unjecol 70	HMDB
Unjecol 90	HMDB
Witcohol 90	HMDB
Oleyl alcohol	ChEBI

Chemical Formula

C₁₈H₃₆O

Average Molecular Weight

268.4778

Monoisotopic Molecular Weight

268.276615774

IUPAC Name

(9Z)-octadec-9-en-1-ol

Traditional Name

conditioner 1

CAS Registry Number

143-28-2

SMILES

CCCCCCCC\C=C/CCCCCCCCO

InChI Identifier

InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-

InChI Key

ALSTYHKOOCGGFT-KTKRTIGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:73504 )
fatty alcohol 18:1 (CHEBI:73504 )
Fatty alcohols (LMFA05000213 )

Ontology

Exogenous (HMDB: HMDB0062710)

Food

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	6.5 °C	Not Available
Boiling Point	207.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.024 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.796 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	7.91	ALOGPS
logP	6.67	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	87.67 m³·mol⁻¹	ChemAxon
Polarizability	37.09 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]+	173.415	31661259
DarkChem	[M-H]-	173.927	31661259
DeepCCS	[M+H]+	176.078	30932474
DeepCCS	[M-H]-	172.827	30932474
DeepCCS	[M-2H]-	209.487	30932474
DeepCCS	[M+Na]+	185.192	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	181.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.5 minutes	32390414
Predicted by Siyang on May 30, 2022	24.382 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3134.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	677.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	382.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1073.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	847.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2299.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	642.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1963.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	849.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	658.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	604.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleyl alcohol	CCCCCCCC\C=C/CCCCCCCCO	2122.4	Standard polar	33892256
Oleyl alcohol	CCCCCCCC\C=C/CCCCCCCCO	2012.0	Standard non polar	33892256
Oleyl alcohol	CCCCCCCC\C=C/CCCCCCCCO	2069.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleyl alcohol,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCO[Si](C)(C)C	2142.4	Semi standard non polar	33892256
Oleyl alcohol,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCO[Si](C)(C)C(C)(C)C	2391.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Oleyl alcohol GC-MS (1 TMS)	splash10-001j-9500000000-9817970c7d1b68f2bccf	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Oleyl alcohol EI-B (Non-derivatized)	splash10-053s-9100000000-d8df7ab27573592064e6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-9730000000-dc2be84f918b8a55d7a7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl alcohol GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9431000000-c3888097425e557a6b65	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleyl alcohol 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 - Oleyl alcohol 10V, Positive-QTOF	splash10-0uxr-0190000000-3b216ec6d71eb9998e03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 20V, Positive-QTOF	splash10-0udi-5790000000-f0ad0f4937df9c8267bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 40V, Positive-QTOF	splash10-052f-9820000000-d17a9f91b7264f151279	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 10V, Negative-QTOF	splash10-014i-0090000000-553073d99b67f184268e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 20V, Negative-QTOF	splash10-014i-0090000000-5bbffeb7f9a05bde0518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 40V, Negative-QTOF	splash10-000g-9860000000-2e95c189adc4e73f7c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 10V, Positive-QTOF	splash10-014i-4190000000-63789b3a849629ef04d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 20V, Positive-QTOF	splash10-0api-9210000000-4191049d1d23ffee3009	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 40V, Positive-QTOF	splash10-0a4l-9000000000-a88ac09ef936fd6b3dba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 10V, Negative-QTOF	splash10-014i-0090000000-f8d52a37bd931625f189	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 20V, Negative-QTOF	splash10-014i-0090000000-e153b7a5d11b4114a009	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleyl alcohol 40V, Negative-QTOF	splash10-066u-6690000000-a3d12bef85e341d38e76	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24260553	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4447562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oleyl_alcohol

METLIN ID

Not Available

PubChem Compound

5284499

PDB ID

Not Available

ChEBI ID

73504

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1270841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

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 Oleyl alcohol (HMDB0029632)

MOL for HMDB0029632 (Oleyl alcohol)

3D MOL for HMDB0029632 (Oleyl alcohol)

3D SDF for HMDB0029632 (Oleyl alcohol)

3D-SDF for HMDB0029632 (Oleyl alcohol)

PDB for HMDB0029632 (Oleyl alcohol)

3D PDB for HMDB0029632 (Oleyl alcohol)

SMILES for HMDB0029632 (Oleyl alcohol)

INCHI for HMDB0029632 (Oleyl alcohol)

Structure for HMDB0029632 (Oleyl alcohol)

3D Structure for HMDB0029632 (Oleyl alcohol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra