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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:26 UTC

Update Date

2021-09-14 15:47:55 UTC

HMDB ID

HMDB0061155

Secondary Accession Numbers

HMDB61155

Metabolite Identification

Common Name

Monohydroxyperhexiline

Description

Monohydroxyperhexiline is a metabolite of perhexiline. Perhexiline is a prophylactic antianginal agent used primarily in Australia and New Zealand. Perhexiline is thought to act by inhibiting mitochondrial carnitine palmitoyltransferase-1. This shifts myocardial metabolism from fatty acid to glucose utilisation which results in increased ATP production for the same O2 consumption and consequently increases myocardial efficiency. (Wikipedia)

Structure

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

HMDB0061155
     RDKit          3D
Monohydroxyperhexiline
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.6244   -2.4508    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -2.3107    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.8808   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.6721   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -0.6588   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.3220   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.1640    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.0941    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.1079   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -2.0870   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -1.9304    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.0090    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.9411    1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.7640   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    2.2396   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.7645   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.1169    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    3.8862    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    2.7629   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.0015    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -2.6227    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -3.0615    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9661   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.7872   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.2191    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.0565   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -1.6690   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.1311    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.2524   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.2724    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9758    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.0501    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.4558   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.0620   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8912   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -3.1106   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.9325    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -2.7478    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -1.9134    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.9653    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0030    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.8916    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.2039   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.8351   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.3557   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    4.0799   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    3.6524    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    5.2173    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    4.7765    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    3.4575    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    3.2539   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.3790   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.0429    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.6805   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -3.7399    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -2.4899    1.9328 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
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 13  8  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
M  END

6493-06-7.mol
  Mrv0541 07221312512D          

 21 23  0  0  0  0            999 V2000
   -1.6500   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  9 14  1  0  0  0  0
  8 10  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
 15 20  1  0  0  0  0
  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061155

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2

> <INCHI_KEY>
DZFRYNPJLZCKSC-UHFFFAOYSA-N

> <FORMULA>
C19H35NO

> <MOLECULAR_WEIGHT>
293.4873

> <EXACT_MASS>
293.271864747

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19143751267385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.1445900213333315

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.082510491314892

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935258713938

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
88.8981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061155
     RDKit          3D
Monohydroxyperhexiline
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.6244   -2.4508    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -2.3107    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.8808   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.6721   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -0.6588   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.3220   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.1640    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.0941    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.1079   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -2.0870   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -1.9304    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.0090    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.9411    1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.7640   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    2.2396   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.7645   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.1169    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    3.8862    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    2.7629   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.0015    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -2.6227    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -3.0615    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9661   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.7872   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.2191    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.0565   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -1.6690   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.1311    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.2524   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.2724    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9758    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.0501    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.4558   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.0620   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8912   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -3.1106   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.9325    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -2.7478    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -1.9134    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.9653    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0030    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.8916    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.2039   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.8351   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.3557   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    4.0799   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    3.6524    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    5.2173    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    4.7765    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    3.4575    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    3.2539   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.3790   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.0429    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.6805   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -3.7399    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -2.4899    1.9328 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
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 13  8  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6493-06-7.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -3.080  -3.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850  -2.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -0.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -0.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -2.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -3.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   0.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770   0.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.770  -2.001   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.540  -0.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -0.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -2.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -3.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540  -3.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540   2.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.080   2.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.850   3.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.080   4.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.540   4.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   3.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.850  -4.668   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    8   15    4                                                  
CONECT    8    7   10                                                       
CONECT    9   10   14                                                       
CONECT   10    9   11    8                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   16   20    7                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0061155
HETATM    1  O1  UNL     1      -4.624  -2.451   0.838  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.480  -2.311   0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.525  -0.881  -0.489  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.207  -0.672  -1.167  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.144  -0.659  -0.094  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.049   0.322  -0.292  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.091   0.164   0.695  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.892  -1.094   0.579  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.501  -1.108  -0.835  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.631  -2.087  -0.928  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.648  -1.930   0.179  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.917  -2.009   1.487  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.978  -0.941   1.560  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.514   1.764  -0.050  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.663   2.240  -0.878  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.749   3.764  -0.578  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.074   4.117   0.722  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.429   3.886   0.691  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.613   2.763  -0.340  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.962  -2.002   0.415  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.303  -2.623   0.831  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.289  -3.062   0.433  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.633  -2.966  -0.849  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.384  -0.787  -1.154  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.565  -0.219   0.402  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.145   0.056  -1.947  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.073  -1.669  -1.766  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.720  -0.131   0.837  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.336   0.252  -1.306  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.680   0.272   1.760  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.814   0.976   0.637  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.487  -2.050   0.726  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.711  -1.456  -1.533  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.791  -0.062  -1.042  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.165  -1.891  -1.879  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.179  -3.111  -0.927  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.106  -0.933   0.063  1.00  0.00           H  
HETATM   38  H17 UNL     1       5.369  -2.748   0.107  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.636  -1.913   2.297  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.357  -2.965   1.506  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.382   0.003   1.536  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.786   1.892   1.010  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.560   2.204  -1.951  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.637   1.835  -0.566  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.293   4.356  -1.379  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.802   4.080  -0.497  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.545   3.652   1.603  1.00  0.00           H  
HETATM   48  H27 UNL     1      -1.194   5.217   0.843  1.00  0.00           H  
HETATM   49  H28 UNL     1       0.998   4.776   0.430  1.00  0.00           H  
HETATM   50  H29 UNL     1       0.746   3.457   1.661  1.00  0.00           H  
HETATM   51  H30 UNL     1       0.422   3.254  -1.340  1.00  0.00           H  
HETATM   52  H31 UNL     1       1.592   2.379  -0.312  1.00  0.00           H  
HETATM   53  H32 UNL     1      -0.410  -2.043   1.409  1.00  0.00           H  
HETATM   54  H33 UNL     1      -0.536  -2.680  -0.342  1.00  0.00           H  
HETATM   55  H34 UNL     1      -2.128  -3.740   0.749  1.00  0.00           H  
HETATM   56  H35 UNL     1      -2.476  -2.490   1.933  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   21   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   20   28
CONECT    6    7   14   29
CONECT    7    8   30   31
CONECT    8    9   13   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   41
CONECT   14   15   19   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   51   52
CONECT   20   21   53   54
CONECT   21   55   56
END

HMDB0061155
     RDKit          3D
Monohydroxyperhexiline
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.6244   -2.4508    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -2.3107    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.8808   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.6721   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -0.6588   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    0.3220   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.1640    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.0941    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.1079   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -2.0870   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -1.9304    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.0090    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.9411    1.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    1.7640   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    2.2396   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.7645   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.1169    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    3.8862    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    2.7629   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.0015    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -2.6227    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -3.0615    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9661   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.7872   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -0.2191    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.0565   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -1.6690   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -0.1311    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.2524   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.2724    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.9758    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -2.0501    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.4558   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.0620   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8912   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -3.1106   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.9325    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -2.7478    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -1.9134    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -2.9653    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.0030    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    1.8916    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.2039   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    1.8351   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    4.3557   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    4.0799   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    3.6524    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    5.2173    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    4.7765    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    3.4575    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    3.2539   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    2.3790   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -2.0429    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.6805   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -3.7399    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -2.4899    1.9328 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
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 13  8  1  0
 19 14  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₅NO

Average Molecular Weight

293.4873

Monoisotopic Molecular Weight

293.271864747

IUPAC Name

4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

Traditional Name

4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1

InChI Identifier

InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2

InChI Key

DZFRYNPJLZCKSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Piperidine
Cyclic alcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061155)
Kidney (HMDB: HMDB0061155)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061155)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061155)

Cellular substructure

Cytoplasm (HMDB: HMDB0061155)
Membrane (HMDB: HMDB0061155)

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
Water Solubility	0.00066 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.14	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.08	ChemAxon
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.9 m³·mol⁻¹	ChemAxon
Polarizability	37.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.439	31661259
DarkChem	[M-H]-	166.933	31661259
DeepCCS	[M+H]+	171.874	30932474
DeepCCS	[M-H]-	169.516	30932474
DeepCCS	[M-2H]-	202.642	30932474
DeepCCS	[M+Na]+	177.967	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	183.0	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monohydroxyperhexiline	OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1	2091.4	Standard polar	33892256
Monohydroxyperhexiline	OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1	2311.8	Standard non polar	33892256
Monohydroxyperhexiline	OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1	2464.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monohydroxyperhexiline,1TMS,isomer #1	C[Si](C)(C)OC1CCC(C(CC2CCCCN2)C2CCCCC2)CC1	2410.8	Semi standard non polar	33892256
Monohydroxyperhexiline,1TMS,isomer #2	C[Si](C)(C)N1CCCCC1CC(C1CCCCC1)C1CCC(O)CC1	2529.8	Semi standard non polar	33892256
Monohydroxyperhexiline,2TMS,isomer #1	C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1	2500.9	Semi standard non polar	33892256
Monohydroxyperhexiline,2TMS,isomer #1	C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1	2614.6	Standard non polar	33892256
Monohydroxyperhexiline,2TMS,isomer #1	C[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C)C2CCCCC2)CC1	3003.3	Standard polar	33892256
Monohydroxyperhexiline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2)C2CCCCC2)CC1	2687.0	Semi standard non polar	33892256
Monohydroxyperhexiline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCCC1CC(C1CCCCC1)C1CCC(O)CC1	2779.6	Semi standard non polar	33892256
Monohydroxyperhexiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1	2990.2	Semi standard non polar	33892256
Monohydroxyperhexiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1	3003.0	Standard non polar	33892256
Monohydroxyperhexiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(C(CC2CCCCN2[Si](C)(C)C(C)(C)C)C2CCCCC2)CC1	3197.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monohydroxyperhexiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8190000000-6dcddf40110dfda530f6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monohydroxyperhexiline GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9233000000-0788adc8927289d93b22	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monohydroxyperhexiline 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 - Monohydroxyperhexiline 10V, Positive-QTOF	splash10-004l-0090000000-34289e13404ac427ba32	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Positive-QTOF	splash10-057l-4190000000-5072efee4ae006e37c21	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Positive-QTOF	splash10-007o-3390000000-058f264e4f1f3cb3c63a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Negative-QTOF	splash10-0006-0090000000-f67e2330959ed614625e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Negative-QTOF	splash10-0006-0090000000-81edaf96688256dae568	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Negative-QTOF	splash10-001i-9060000000-f57f45033a1104d801e2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Negative-QTOF	splash10-0006-0090000000-cdcc139fdab8b0bf2bec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Negative-QTOF	splash10-0006-0090000000-484e9503747f3af8977a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Negative-QTOF	splash10-0006-2590000000-f6ca31f47700e3bf5645	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 10V, Positive-QTOF	splash10-004l-0090000000-6f29583cad517998bbad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 20V, Positive-QTOF	splash10-0006-2190000000-3f7335a3ca70e9b5ce73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monohydroxyperhexiline 40V, Positive-QTOF	splash10-001j-9110000000-3e397ddb402e87ca10f4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46781856

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

Not Available

Showing metabocard for Monohydroxyperhexiline (HMDB0061155)

MOL for HMDB0061155 (Monohydroxyperhexiline)

3D MOL for HMDB0061155 (Monohydroxyperhexiline)

3D SDF for HMDB0061155 (Monohydroxyperhexiline)

3D-SDF for HMDB0061155 (Monohydroxyperhexiline)

PDB for HMDB0061155 (Monohydroxyperhexiline)

3D PDB for HMDB0061155 (Monohydroxyperhexiline)

SMILES for HMDB0061155 (Monohydroxyperhexiline)

INCHI for HMDB0061155 (Monohydroxyperhexiline)

Structure for HMDB0061155 (Monohydroxyperhexiline)

3D Structure for HMDB0061155 (Monohydroxyperhexiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra