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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:29:11 UTC

Update Date

2021-09-26 23:15:54 UTC

HMDB ID

HMDB0258756

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-

Description

2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-, also known as 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one or 3-(15-hydroxypentadecyl)3mecc6O, 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 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112122292D          

 26 26  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0258756
     RDKit          3D
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-
 70 70  0  0  0  0  0  0  0  0999 V2000
   -3.7360    2.8794    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.9985    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    0.7303    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.2392    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.9309    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.2036    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.2312    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.0538    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.0657   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.5624    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.6785   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -1.1870   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.3753   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.1624   -2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    0.9551   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    0.8742   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.4966   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.8593   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -1.2399   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.0413   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.3897   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -1.3091    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    0.8640   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.9178   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    2.4840   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    3.4088   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    3.2560    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    3.7894    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.4386    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.0212    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1023    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -1.8759    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -1.2486    3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.5979    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -2.2663    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.8845    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.7598    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.5630    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.7487    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.7406   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.9396   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1909    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.5337    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.3284   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3384   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.5073    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -2.1790    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -2.0880   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.9457   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.4195   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.2491   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.5260   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    1.7634   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.3375    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300    1.9494    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.6660    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    1.2798   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -1.5734   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398   -1.0304   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -2.1651   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.3259   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.6970   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.4038   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.1963    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -1.4331   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -1.2736    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    0.2559   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    1.3253    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.5636   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.7408   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
M  END

  Mrv1652309112122292D          

 26 26  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h25H,4-20H2,1-3H3

> <INCHI_KEY>
FGMAOXGOTRUOKJ-UHFFFAOYSA-N

> <FORMULA>
C24H44O2

> <MOLECULAR_WEIGHT>
364.614

> <EXACT_MASS>
364.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.50542344117166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
7.499278425000002

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9914352530015602

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
113.34619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258756
     RDKit          3D
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-
 70 70  0  0  0  0  0  0  0  0999 V2000
   -3.7360    2.8794    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.9985    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    0.7303    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.2392    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.9309    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.2036    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.2312    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.0538    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.0657   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.5624    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.6785   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -1.1870   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.3753   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.1624   -2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    0.9551   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    0.8742   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.4966   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.8593   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -1.2399   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.0413   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.3897   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -1.3091    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    0.8640   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.9178   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    2.4840   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    3.4088   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    3.2560    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    3.7894    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.4386    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.0212    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1023    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -1.8759    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -1.2486    3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.5979    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -2.2663    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.8845    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.7598    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.5630    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.7487    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.7406   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.9396   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1909    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.5337    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.3284   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3384   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.5073    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -2.1790    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -2.0880   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.9457   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.4195   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.2491   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.5260   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    1.7634   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.3375    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300    1.9494    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.6660    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    1.2798   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -1.5734   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398   -1.0304   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -2.1651   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.3259   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.6970   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.4038   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.1963    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -1.4331   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -1.2736    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    0.2559   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    1.3253    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.5636   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.7408   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.278  -2.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.724  -2.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    3   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   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0258756
HETATM    1  C1  UNL     1      -3.736   2.879   1.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.243   1.998   0.756  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.593   0.730   1.005  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.461   0.239   2.354  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.676  -0.931   2.685  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.275  -1.204   2.616  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.361  -1.231   1.479  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.085   0.054   0.798  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.098  -0.066  -0.371  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.205  -0.562   0.139  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.241  -0.678  -0.985  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.512  -1.187  -0.355  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.639  -1.375  -1.307  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.100  -0.162  -2.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.580   0.955  -1.227  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.643   0.874  -0.246  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.027   0.497  -0.554  1.00  0.00           C  
HETATM   18  C18 UNL     1       8.325  -0.859  -1.034  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.779  -1.240  -2.224  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.122  -0.041  -0.123  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.130  -0.390  -1.181  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.848  -1.309   0.273  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.168   0.864  -0.801  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.401   1.918  -1.551  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.377   2.484  -0.604  1.00  0.00           C  
HETATM   26  O2  UNL     1      -3.623   3.409  -1.026  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.570   3.256   2.480  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.318   3.789   1.344  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.909   2.439   2.409  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.554  -0.021   2.668  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.287   1.102   3.093  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.234  -1.876   2.208  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.963  -1.249   3.808  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.751  -0.598   3.494  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.100  -2.266   3.120  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.865  -1.884   0.672  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.388  -1.760   1.742  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.981   0.563   0.473  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.596   0.749   1.564  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.577  -0.741  -1.109  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.007   0.940  -0.827  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.612   0.191   0.844  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.174  -1.534   0.627  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.837  -1.328  -1.771  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.379   0.338  -1.443  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.749  -0.507   0.490  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.286  -2.179   0.097  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.258  -2.088  -2.101  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.494  -1.946  -0.857  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.607  -0.419  -2.959  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.079   0.249  -2.485  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.672   1.526  -0.776  1.00  0.00           H  
HETATM   53  H27 UNL     1       5.913   1.763  -1.989  1.00  0.00           H  
HETATM   54  H28 UNL     1       6.297   0.337   0.717  1.00  0.00           H  
HETATM   55  H29 UNL     1       6.730   1.949   0.198  1.00  0.00           H  
HETATM   56  H30 UNL     1       8.707   0.666   0.356  1.00  0.00           H  
HETATM   57  H31 UNL     1       8.479   1.280  -1.270  1.00  0.00           H  
HETATM   58  H32 UNL     1       7.962  -1.573  -0.211  1.00  0.00           H  
HETATM   59  H33 UNL     1       9.440  -1.030  -1.131  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.034  -2.165  -2.413  1.00  0.00           H  
HETATM   61  H35 UNL     1      -3.565  -1.326  -0.911  1.00  0.00           H  
HETATM   62  H36 UNL     1      -4.690  -0.697  -2.116  1.00  0.00           H  
HETATM   63  H37 UNL     1      -3.404   0.404  -1.428  1.00  0.00           H  
HETATM   64  H38 UNL     1      -5.209  -2.196   0.075  1.00  0.00           H  
HETATM   65  H39 UNL     1      -6.695  -1.433  -0.467  1.00  0.00           H  
HETATM   66  H40 UNL     1      -6.325  -1.274   1.249  1.00  0.00           H  
HETATM   67  H41 UNL     1      -6.774   0.256  -1.496  1.00  0.00           H  
HETATM   68  H42 UNL     1      -6.747   1.325   0.005  1.00  0.00           H  
HETATM   69  H43 UNL     1      -4.949   1.564  -2.477  1.00  0.00           H  
HETATM   70  H44 UNL     1      -6.100   2.741  -1.794  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   25
CONECT    3    4   20
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   60
CONECT   20   21   22   23
CONECT   21   61   62   63
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   26
END

HMDB0258756
     RDKit          3D
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-
 70 70  0  0  0  0  0  0  0  0999 V2000
   -3.7360    2.8794    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    1.9985    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    0.7303    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.2392    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.9309    2.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.2036    2.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.2312    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.0538    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.0657   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.5624    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.6785   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -1.1870   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.3753   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.1624   -2.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    0.9551   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    0.8742   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273    0.4966   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -0.8593   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793   -1.2399   -2.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224   -0.0413   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -0.3897   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475   -1.3091    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    0.8640   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.9178   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    2.4840   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    3.4088   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    3.2560    2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    3.7894    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    2.4386    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -0.0212    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1023    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -1.8759    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -1.2486    3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -0.5979    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -2.2663    3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -1.8845    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.7598    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.5630    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.7487    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.7406   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    0.9396   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.1909    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.5337    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -1.3284   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3384   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.5073    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -2.1790    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -2.0880   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.9457   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067   -0.4195   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.2491   -2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.5260   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    1.7634   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.3375    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300    1.9494    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.6660    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    1.2798   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -1.5734   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4398   -1.0304   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0340   -2.1651   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.3259   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.6970   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.4038   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -2.1963    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -1.4331   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -1.2736    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    0.2559   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    1.3253    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.5636   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    2.7408   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  3 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(15-Hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one	HMDB
3-(15-Hydroxypentadecyl)3mecc6O	HMDB
Cyclohexenoic long-chain fatty alcohol	HMDB

Chemical Formula

C₂₄H₄₄O₂

Average Molecular Weight

364.614

Monoisotopic Molecular Weight

364.334130657

IUPAC Name

3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O

InChI Identifier

InChI=1S/C24H44O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h25H,4-20H2,1-3H3

InChI Key

FGMAOXGOTRUOKJ-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

Long chain fatty alcohol
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	7.84	ALOGPS
logP	7.5	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	15	ChemAxon
Refractivity	113.35 m³·mol⁻¹	ChemAxon
Polarizability	48.51 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
DeepCCS	[M+H]+	194.221	30932474
DeepCCS	[M-H]-	191.863	30932474
DeepCCS	[M-2H]-	224.861	30932474
DeepCCS	[M+Na]+	200.551	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	204.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-	CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	3586.9	Standard polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-	CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	2842.6	Standard non polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-	CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O	2994.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C	2993.9	Semi standard non polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C	2958.5	Standard non polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C	2979.7	Standard polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TBDMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C(C)(C)C	3531.0	Semi standard non polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TBDMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C(C)(C)C	3246.4	Standard non polar	33892256
2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-,2TBDMS,isomer #1	CC1=C(CCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)C(C)(C)CC=C1O[Si](C)(C)C(C)(C)C	3170.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-2964000000-58130ccc67c5861b79e8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

7974953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799188

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- (HMDB0258756)

MOL for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

3D MOL for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

3D SDF for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

3D-SDF for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

PDB for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

3D PDB for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

SMILES for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

INCHI for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

Structure for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

3D Structure for HMDB0258756 (2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra