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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:34 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036371

Secondary Accession Numbers

HMDB36371

Metabolite Identification

Common Name

3-Hydroxy-1-phenyl-1-eicosanone

Description

3-Hydroxy-1-phenyl-1-eicosanone 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 significant number of articles have been published on 3-Hydroxy-1-phenyl-1-eicosanone.

Structure

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


  Mrv0541 05061309062D          

 28 28  0  0  0  0            999 V2000
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END

HMDB0036371
     RDKit          3D
3-Hydroxy-1-phenyl-1-eicosanone
 72 72  0  0  0  0  0  0  0  0999 V2000
    7.4253   -3.4178   -3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -2.3086   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -2.5709   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.4882   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -1.3626   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -0.2538    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.1004    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.0063    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    0.7157    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.7922    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.3665    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    2.4249    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.7783    2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    4.0904    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    3.8216    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    2.3898    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    2.1780    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.6964    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.1924    1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.0730   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -1.5015   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.2883    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.9990   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -1.2242   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.7868   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -3.1100   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.8631   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.3562   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -4.0219   -3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -2.9069   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -4.0426   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -2.3593   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3168   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -3.5690   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -2.6359   -3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -0.5383   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.7332   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.0389   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.3063    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.5994    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.7010   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    0.0270    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0935    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    1.9958    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0261    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.7514    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.2816    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    2.7456    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.9353    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.3917    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.2644    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.5258    4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.0429    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    4.4336    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    4.1500    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    5.2108    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.6035    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    4.2257   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    4.4501    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.8619    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    1.8104    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    2.6722    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    2.5704   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.5467   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.7746    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.2825   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0036   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -0.1730   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.1412   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8961   -3.5864   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -4.9374   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -3.9880   -0.6851 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
M  END


  Mrv0541 05061309062D          

 28 28  0  0  0  0            999 V2000
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3

> <INCHI_KEY>
HMNUIWPZZDBRSS-UHFFFAOYSA-N

> <FORMULA>
C26H44O2

> <MOLECULAR_WEIGHT>
388.6264

> <EXACT_MASS>
388.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.326197609033045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
8.558285419666667

> <ALOGPS_LOGS>
-7.04

> <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>
120.8202

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036371
     RDKit          3D
3-Hydroxy-1-phenyl-1-eicosanone
 72 72  0  0  0  0  0  0  0  0999 V2000
    7.4253   -3.4178   -3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -2.3086   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -2.5709   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.4882   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -1.3626   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -0.2538    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.1004    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.0063    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    0.7157    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.7922    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.3665    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    2.4249    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.7783    2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    4.0904    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    3.8216    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    2.3898    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    2.1780    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.6964    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.1924    1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.0730   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -1.5015   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.2883    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.9990   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -1.2242   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.7868   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -3.1100   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.8631   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.3562   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -4.0219   -3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -2.9069   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -4.0426   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -2.3593   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3168   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -3.5690   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -2.6359   -3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -0.5383   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.7332   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.0389   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.3063    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.5994    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.7010   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    0.0270    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0935    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    1.9958    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0261    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.7514    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.2816    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    2.7456    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.9353    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.3917    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.2644    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.5258    4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.0429    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    4.4336    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    4.1500    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    5.2108    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.6035    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    4.2257   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    4.4501    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.8619    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    1.8104    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    2.6722    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    2.5704   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.5467   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.7746    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.2825   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0036   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -0.1730   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.1412   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8961   -3.5864   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -4.9374   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -3.9880   -0.6851 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  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      14.671  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.011  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.011  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.678  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.344  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010  23.100   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.343  24.640   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.010  24.640   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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   15   22                                                       
CONECT   20   17   24                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   25   26                                                       
CONECT   24   20   21   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   23   24   28                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0036371
HETATM    1  C1  UNL     1       7.425  -3.418  -3.388  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.693  -2.309  -2.648  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.210  -2.571  -2.657  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.457  -1.488  -1.937  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.874  -1.363  -0.490  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.067  -0.254   0.169  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.454  -0.100   1.615  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.670   1.006   2.269  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.211   0.716   2.204  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.373   1.792   2.868  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.083   1.366   2.725  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.935   2.425   3.386  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.825   3.778   2.839  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.082   4.090   1.436  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.409   3.822   0.849  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.774   2.390   0.787  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.148   2.178   0.151  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.421   0.696   0.147  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.413   0.192   1.448  1.00  0.00           O  
HETATM   20  C19 UNL     1      -3.560  -0.073  -0.801  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.955  -1.501  -0.690  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.371  -2.288   0.101  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.044  -1.999  -1.517  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.758  -1.224  -2.397  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.782  -1.787  -3.149  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.111  -3.110  -3.042  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.376  -3.863  -2.150  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.359  -3.356  -1.387  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.662  -4.022  -3.919  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.110  -2.907  -4.099  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.998  -4.043  -2.702  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.017  -2.359  -1.573  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.876  -1.317  -3.086  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.055  -3.569  -2.151  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.899  -2.636  -3.712  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.662  -0.538  -2.454  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.362  -1.733  -2.006  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.943  -1.039  -0.478  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.702  -2.306   0.040  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.997  -0.599   0.149  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.173   0.701  -0.342  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.553   0.027   1.745  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.235  -1.093   2.101  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.950   1.996   1.872  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.996   1.026   3.351  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.896   0.751   1.118  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.988  -0.282   2.591  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.473   2.746   2.291  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.597   1.935   3.923  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.179   0.392   3.223  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.258   1.264   1.645  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.451   2.526   4.458  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.922   2.043   3.668  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.505   4.434   3.496  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.237   4.150   3.083  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.884   5.211   1.241  1.00  0.00           H  
HETATM   57  H29 UNL     1      -0.329   3.604   0.736  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.369   4.226  -0.221  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.224   4.450   1.320  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.067   1.862   0.092  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.785   1.810   1.704  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.938   2.672   0.749  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.198   2.570  -0.873  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.484   0.547  -0.210  1.00  0.00           H  
HETATM   65  H37 UNL     1      -4.490  -0.775   1.481  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.736   0.283  -1.826  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.471  -0.004  -0.534  1.00  0.00           H  
HETATM   68  H40 UNL     1      -5.515  -0.173  -2.493  1.00  0.00           H  
HETATM   69  H41 UNL     1      -7.327  -1.141  -3.837  1.00  0.00           H  
HETATM   70  H42 UNL     1      -7.896  -3.586  -3.605  1.00  0.00           H  
HETATM   71  H43 UNL     1      -6.587  -4.937  -2.013  1.00  0.00           H  
HETATM   72  H44 UNL     1      -4.794  -3.988  -0.685  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   20   64
CONECT   19   65
CONECT   20   21   66   67
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   68
CONECT   25   26   26   69
CONECT   26   27   70
CONECT   27   28   28   71
CONECT   28   72
END

HMDB0036371
     RDKit          3D
3-Hydroxy-1-phenyl-1-eicosanone
 72 72  0  0  0  0  0  0  0  0999 V2000
    7.4253   -3.4178   -3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -2.3086   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -2.5709   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.4882   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -1.3626   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -0.2538    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.1004    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.0063    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    0.7157    2.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    1.7922    2.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    1.3665    2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    2.4249    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.7783    2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    4.0904    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    3.8216    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    2.3898    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    2.1780    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.6964    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.1924    1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602   -0.0730   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -1.5015   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -2.2883    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.9990   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -1.2242   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -1.7868   -3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -3.1100   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -3.8631   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.3562   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -4.0219   -3.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098   -2.9069   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -4.0426   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -2.3593   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3168   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -3.5690   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -2.6359   -3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -0.5383   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.7332   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.0389   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -2.3063    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.5994    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    0.7010   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    0.0270    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.0935    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    1.9958    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0261    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.7514    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.2816    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    2.7456    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.9353    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.3917    3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.2644    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.5258    4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.0429    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    4.4336    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    4.1500    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    5.2108    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.6035    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    4.2257   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238    4.4501    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.8619    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846    1.8104    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    2.6722    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    2.5704   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844    0.5467   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.7746    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.2825   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.0036   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150   -0.1730   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.1412   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8961   -3.5864   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -4.9374   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -3.9880   -0.6851 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
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₂

Average Molecular Weight

388.6264

Monoisotopic Molecular Weight

388.334130652

IUPAC Name

3-hydroxy-1-phenylicosan-1-one

Traditional Name

3-hydroxy-1-phenylicosan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3

InChI Key

HMNUIWPZZDBRSS-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036371)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036371)

Source

Endogenous

Endogenous (HMDB: HMDB0036371)

Animal

Animal (HMDB: HMDB0036371)

Exogenous

Food

Food (HMDB: HMDB0036371)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036371)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036371)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036371)

Lipid metabolism pathway (HMDB: HMDB0036371)

Biochemical process

Lipid transport (HMDB: HMDB0036371)

Role

Biological role

Energy source (HMDB: HMDB0036371)

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	3.5e-05 g/L	ALOGPS
logP	8.69	ALOGPS
logP	8.56	ChemAxon
logS	-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	19	ChemAxon
Refractivity	120.82 m³·mol⁻¹	ChemAxon
Polarizability	51.33 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]+	201.864	31661259
DarkChem	[M-H]-	201.933	31661259
DeepCCS	[M+H]+	204.985	30932474
DeepCCS	[M-H]-	202.434	30932474
DeepCCS	[M-2H]-	235.638	30932474
DeepCCS	[M+Na]+	211.854	30932474
AllCCS	[M+H]+	212.1	32859911
AllCCS	[M+H-H2O]+	209.7	32859911
AllCCS	[M+NH4]+	214.2	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.8	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-1-phenyl-1-eicosanone	CCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	3510.8	Standard polar	33892256
3-Hydroxy-1-phenyl-1-eicosanone	CCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	3054.2	Standard non polar	33892256
3-Hydroxy-1-phenyl-1-eicosanone	CCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1	3100.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-1-phenyl-1-eicosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	3061.5	Semi standard non polar	33892256
3-Hydroxy-1-phenyl-1-eicosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3303.5	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-eicosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1940000000-2b570683ddfbe2e27041	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-7932000000-0ff189441036256560a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 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-eicosanone 10V, Positive-QTOF	splash10-05g0-0419000000-877478c5f875eefc5afd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 20V, Positive-QTOF	splash10-0a4i-0931000000-afff3abd7cee4b5291ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 40V, Positive-QTOF	splash10-0a4i-3930000000-1fccacd56bfbbd771880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 10V, Negative-QTOF	splash10-000i-0119000000-19e7548cc8a1cca4486b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 20V, Negative-QTOF	splash10-014i-1967000000-da2245460faa68f8a1f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 40V, Negative-QTOF	splash10-016r-6960000000-e540d7501b775fe1d4e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 10V, Positive-QTOF	splash10-000i-0119000000-d556f06bdfe76ead5228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 20V, Positive-QTOF	splash10-0a7s-4903000000-52639c07323157cdcced	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 40V, Positive-QTOF	splash10-056u-9200000000-49ec53728dd3fb146863	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 10V, Negative-QTOF	splash10-000i-0309000000-172bfb21fc6bd0651168	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 20V, Negative-QTOF	splash10-014i-5903000000-673ab4934036716c7ce0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-eicosanone 40V, Negative-QTOF	splash10-0ufu-9711000000-30f60bcc7f6b166f4370	2021-09-24	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

FDB015249

KNApSAcK ID

Not Available

Chemspider ID

35014128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751977

PDB ID

Not Available

ChEBI ID

172623

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-eicosanone (HMDB0036371)

MOL for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

3D MOL for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

3D SDF for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

3D-SDF for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

PDB for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

3D PDB for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

SMILES for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

INCHI for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

Structure for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

3D Structure for HMDB0036371 (3-Hydroxy-1-phenyl-1-eicosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra