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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:41:18 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035680

Secondary Accession Numbers

HMDB35680

Metabolite Identification

Common Name

3-Hydroxy-1-phenyl-1-octadecanone

Description

3-Hydroxy-1-phenyl-1-octadecanone 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. Based on a literature review a small amount of articles have been published on 3-Hydroxy-1-phenyl-1-octadecanone.

Structure

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


  Mrv0541 05061308382D          

 26 26  0  0  0  0            999 V2000
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END

HMDB0035680
     RDKit          3D
3-Hydroxy-1-phenyl-1-octadecanone
 66 66  0  0  0  0  0  0  0  0999 V2000
   -8.6719    2.5994   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    1.2752   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    0.5532    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6152   -0.7811    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384   -0.5800    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.9099    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.5300    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -2.7411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3245    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -1.3942    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.0180    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.3252    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0214    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.6622   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    1.0027   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.8989    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    1.4592    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.7359   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    2.2788   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    3.2104   -1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380    1.0278   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -0.1033    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -1.2875    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.3581   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -0.2632   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    0.8878   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521    2.3938   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917    3.2578   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4571    3.0848   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914    0.6628   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    1.5001   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4035    0.4731    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640    1.2026    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827   -1.2217    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585   -1.4996   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -0.1742   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    0.0773    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -2.5179   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -2.4750    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.8413    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.9368   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -3.3519    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -3.3383   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.8764   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.2029    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.9740    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.4588    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -0.3067    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.9298    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    0.6324    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.9807   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.6379    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.9569    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.5480   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -0.0652   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.5645   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.0624   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    2.7126    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.5185    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.5003   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.4658    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -0.0892    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -2.1608    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6587   -2.3063   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5752   -0.3433   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    1.7590   -1.7631 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  1  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
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
M  END


  Mrv0541 05061308382D          

 26 26  0  0  0  0            999 V2000
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035680

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3

> <INCHI_KEY>
AESWPUVMLJHDRW-UHFFFAOYSA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.5732

> <EXACT_MASS>
360.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08521831751376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1-phenyloctadecan-1-one

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.669148089666668

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.415169749346024

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.821137166101781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7672465870583762

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.61819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-phenyloctadecan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035680
     RDKit          3D
3-Hydroxy-1-phenyl-1-octadecanone
 66 66  0  0  0  0  0  0  0  0999 V2000
   -8.6719    2.5994   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    1.2752   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    0.5532    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6152   -0.7811    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384   -0.5800    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.9099    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.5300    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -2.7411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3245    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -1.3942    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.0180    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.3252    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0214    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.6622   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    1.0027   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.8989    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    1.4592    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.7359   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    2.2788   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    3.2104   -1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380    1.0278   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -0.1033    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -1.2875    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.3581   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -0.2632   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    0.8878   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521    2.3938   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2917    3.2578   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4571    3.0848   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914    0.6628   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    1.5001   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4035    0.4731    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640    1.2026    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827   -1.2217    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585   -1.4996   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -0.1742   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    0.0773    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -2.5179   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -2.4750    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.8413    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.9368   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -3.3519    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -3.3383   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.8764   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.2029    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.9740    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.4588    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -0.3067    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.9298    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    0.6324    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.9807   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.6379    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.9569    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.5480   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -0.0652   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.5645   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.0624   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    2.7126    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.5185    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.5003   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.4658    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -0.0892    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -2.1608    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6587   -2.3063   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5752   -0.3433   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    1.7590   -1.7631 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  1  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
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  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      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   22                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   23   24                                                       
CONECT   22   18   19   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   21   22   26                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0035680
HETATM    1  C1  UNL     1      -8.672   2.599  -1.081  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.926   1.275  -1.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.306   0.553   0.191  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.615  -0.781   0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.138  -0.580   0.297  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.386  -1.910   0.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.895  -1.530   0.412  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.032  -2.741   0.529  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.583  -2.324   0.511  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.278  -1.394   1.659  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.193  -1.018   1.614  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.587  -0.325   0.338  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.098  -0.021   0.484  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.568   0.662  -0.751  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.014   1.003  -0.807  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.529   1.899   0.261  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.446   1.459   1.551  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.660   2.736  -0.142  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.923   2.279  -0.624  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.602   3.210  -1.283  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.638   1.028  -0.557  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.226  -0.103   0.100  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.927  -1.288   0.139  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.130  -1.358  -0.524  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.608  -0.263  -1.206  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.878   0.888  -1.215  1.00  0.00           C  
HETATM   27  H1  UNL     1      -9.752   2.394  -0.996  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.292   3.258  -0.288  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.457   3.085  -2.052  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.191   0.663  -1.937  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.840   1.500  -1.077  1.00  0.00           H  
HETATM   32  H6  UNL     1      -9.404   0.473   0.334  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.964   1.203   1.051  1.00  0.00           H  
HETATM   34  H8  UNL     1      -7.883  -1.222   1.290  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.958  -1.500  -0.468  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.810  -0.174  -0.702  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.771   0.077   1.080  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.605  -2.518  -0.484  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.666  -2.475   1.303  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.807  -0.841   1.300  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.705  -0.937  -0.480  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.266  -3.352   1.428  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.202  -3.338  -0.409  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.370  -1.876  -0.484  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.907  -3.203   0.637  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.449  -1.974   2.588  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.877  -0.459   1.649  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.415  -0.307   2.445  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.820  -1.930   1.711  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.038   0.632   0.229  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.445  -0.981  -0.529  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.119   0.638   1.385  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.654  -0.957   0.641  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.944   1.548  -1.017  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.386  -0.065  -1.600  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.169   1.564  -1.781  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.583   0.062  -0.955  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.622   2.713   0.293  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.389   0.518   1.730  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.213   3.500  -0.915  1.00  0.00           H  
HETATM   61  H35 UNL     1       5.858   3.466   0.728  1.00  0.00           H  
HETATM   62  H36 UNL     1       6.292  -0.089   0.636  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.534  -2.161   0.691  1.00  0.00           H  
HETATM   64  H38 UNL     1       9.659  -2.306  -0.474  1.00  0.00           H  
HETATM   65  H39 UNL     1      10.575  -0.343  -1.731  1.00  0.00           H  
HETATM   66  H40 UNL     1       9.267   1.759  -1.763  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   18   58
CONECT   17   59
CONECT   18   19   60   61
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   62
CONECT   23   24   24   63
CONECT   24   25   64
CONECT   25   26   26   65
CONECT   26   66
END

HMDB0035680
     RDKit          3D
3-Hydroxy-1-phenyl-1-octadecanone
 66 66  0  0  0  0  0  0  0  0999 V2000
   -8.6719    2.5994   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263    1.2752   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3057    0.5532    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6152   -0.7811    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384   -0.5800    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.9099    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.5300    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -2.7411    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -2.3245    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -1.3942    1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -1.0180    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -0.3252    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0214    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.6622   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    1.0027   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.8989    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    1.4592    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.7359   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    2.2788   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    3.2104   -1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380    1.0278   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265   -0.1033    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266   -1.2875    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -1.3581   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6083   -0.2632   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    0.8878   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521    2.3938   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4571    3.0848   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914    0.6628   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    1.5001   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4035    0.4731    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640    1.2026    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827   -1.2217    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585   -1.4996   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -0.1742   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    0.0773    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050   -2.5179   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -2.4750    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.8413    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.9368   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -3.3519    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -3.3383   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -1.8764   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.2029    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.9740    2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.4588    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147   -0.3067    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.9298    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    0.6324    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.9807   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.6379    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.9569    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.5480   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -0.0652   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.5645   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.0624   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    2.7126    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    0.5185    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.5003   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.4658    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -0.0892    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -2.1608    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6587   -2.3063   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5752   -0.3433   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667    1.7590   -1.7631 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
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 26 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-heptadecanol	HMDB

Chemical Formula

C₂₄H₄₀O₂

Average Molecular Weight

360.5732

Monoisotopic Molecular Weight

360.302830524

IUPAC Name

3-hydroxy-1-phenyloctadecan-1-one

Traditional Name

3-hydroxy-1-phenyloctadecan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3

InChI Key

AESWPUVMLJHDRW-UHFFFAOYSA-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

Alkyl-phenylketone
Long chain fatty alcohol
Butyrophenone
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Monocyclic benzene moiety
Beta-hydroxy ketone
Benzenoid
Secondary alcohol
Ketone
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035680)
Cell membrane (HMDB: HMDB0035680)

Biofluid or Excreta

Urine (HMDB: HMDB0035680)

Cellular substructure

Membrane (HMDB: HMDB0035680)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035680)

Source

Endogenous

Endogenous (HMDB: HMDB0035680)

Animal

Animal (HMDB: HMDB0035680)

Exogenous

Food

Food (HMDB: HMDB0035680)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035680)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035680)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035680)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035680)

Nutrient

Nutrient (HMDB: HMDB0035680)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.6e-05 g/L	ALOGPS
logP	7.92	ALOGPS
logP	7.67	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	111.62 m³·mol⁻¹	ChemAxon
Polarizability	47.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.104	31661259
DarkChem	[M-H]-	195.869	31661259
DeepCCS	[M+H]+	197.922	30932474
DeepCCS	[M-H]-	195.371	30932474
DeepCCS	[M-2H]-	228.576	30932474
DeepCCS	[M+Na]+	204.265	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	201.8	32859911
AllCCS	[M+HCOO]-	204.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-1-phenyl-1-octadecanone	CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	3337.2	Standard polar	33892256
3-Hydroxy-1-phenyl-1-octadecanone	CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	2848.6	Standard non polar	33892256
3-Hydroxy-1-phenyl-1-octadecanone	CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	2888.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-1-phenyl-1-octadecanone,1TMS,isomer #1	CCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2836.5	Semi standard non polar	33892256
3-Hydroxy-1-phenyl-1-octadecanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3085.7	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 - 3-Hydroxy-1-phenyl-1-octadecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1930000000-d5bb4bcc99dbf78eeb74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-7923000000-74611cf63485462a1044	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 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 - 3-Hydroxy-1-phenyl-1-octadecanone 10V, Positive-QTOF	splash10-06r6-0419000000-8d5653f7bf4f0087a0ec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 20V, Positive-QTOF	splash10-0a4i-0921000000-7786e884c4c57f8eb71b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 40V, Positive-QTOF	splash10-0a4i-3920000000-34c30dbaafd80c9a7e88	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 10V, Negative-QTOF	splash10-0a4i-0119000000-5977ef9dcc739e336087	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 20V, Negative-QTOF	splash10-0aor-1976000000-379c3ebd3c1b43e0b686	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 40V, Negative-QTOF	splash10-016r-6950000000-68e6f693c15b14e8cde2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 10V, Positive-QTOF	splash10-03di-0119000000-ecbbc28bb2c4090290cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 20V, Positive-QTOF	splash10-0bwa-2902000000-a699e0e0c932ba91b661	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 40V, Positive-QTOF	splash10-057l-9100000000-9b3108d3574009a3efd8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 10V, Negative-QTOF	splash10-0a4i-0309000000-230d558b531b1444b53a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 20V, Negative-QTOF	splash10-014i-5903000000-f37c2c54601c730624bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-octadecanone 40V, Negative-QTOF	splash10-0ufu-9710000000-4aaa21274f7dfa034092	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014396

KNApSAcK ID

Not Available

Chemspider ID

35013991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751845

PDB ID

Not Available

ChEBI ID

168035

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 3-Hydroxy-1-phenyl-1-octadecanone (HMDB0035680)

MOL for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

3D MOL for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

3D SDF for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

3D-SDF for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

PDB for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

3D PDB for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

SMILES for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

INCHI for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

Structure for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

3D Structure for HMDB0035680 (3-Hydroxy-1-phenyl-1-octadecanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra