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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:31:59 UTC

Update Date

2021-09-26 23:01:59 UTC

HMDB ID

HMDB0250503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

Description

CP 47,497 belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group. Based on a literature review very few articles have been published on CP 47,497. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(1r,3s)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 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

HMDB0250503
     RDKit          3D
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.6155    2.1536   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    1.1880    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.2554    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.2700    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.6479    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.7757    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.5712   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -2.6734   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2691   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3127   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.1468    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.3094    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.3736   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.0550   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.4528   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    1.6924   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.2163   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.2121    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992    1.9645    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.4257    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -1.5354   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2322   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -2.0052   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.9262   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    3.1480   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    2.3492   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5338    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    1.2751    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -0.8459    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.6330   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.1427    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    0.4566    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -2.3176    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -2.0803    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.1174    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -2.8409    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.4391   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -3.2198   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.2844   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.4434   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.2519   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.6085   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.4275    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.2000    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -0.5481   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    2.2060   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    1.2050   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    2.4186   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.7374   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    3.1957    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    2.4507   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    0.5933    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    2.9119    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.0970    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.4973    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -3.0624   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -2.9031   -1.4315 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
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 13 21  1  0
 21 22  1  0
 21 23  2  0
 23 10  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
M  END


  Mrv1652309112109322D          

 23 24  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 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
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250503

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CCCC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3

> <INCHI_KEY>
ZWWRREXSUJTKNN-UHFFFAOYSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65083088890841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
6.165850806000002

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.241668778055445

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.480125821757559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.693178035464835

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.5709

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250503
     RDKit          3D
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.6155    2.1536   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    1.1880    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.2554    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.2700    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.6479    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.7757    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.5712   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -2.6734   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2691   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3127   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.1468    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.3094    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.3736   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.0550   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.4528   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    1.6924   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.2163   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.2121    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992    1.9645    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.4257    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -1.5354   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2322   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -2.0052   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.9262   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    3.1480   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    2.3492   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5338    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    1.2751    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -0.8459    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.6330   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.1427    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    0.4566    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -2.3176    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -2.0803    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.1174    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -2.8409    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.4391   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -3.2198   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.2844   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.4434   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.2519   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.6085   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.4275    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.2000    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -0.5481   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    2.2060   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    1.2050   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    2.4186   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.7374   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    3.1957    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    2.4507   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    0.5933    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    2.9119    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.0970    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.4973    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -3.0624   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -2.9031   -1.4315 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
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 13 21  1  0
 21 22  1  0
 21 23  2  0
 23 10  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -5.390   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    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0250503
HETATM    1  C1  UNL     1       5.616   2.154  -0.264  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.227   1.188   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.791  -0.255   0.570  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.259  -0.270   0.773  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.715  -1.648   0.841  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.242  -1.776   0.940  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.506  -1.571  -0.325  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.911  -2.673  -1.263  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.956  -0.269  -1.095  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.062  -1.313  -0.208  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.297  -0.147   0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.606   0.309   0.521  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.572  -0.374  -0.144  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.989   0.055  -0.197  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.830   1.453  -0.953  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.284   1.692  -1.381  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.910   2.216  -0.089  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.842   1.212   1.002  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.999   1.965   2.204  1.00  0.00           O  
HETATM   20  C19 UNL     1      -4.577   0.426   1.153  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.223  -1.535  -0.832  1.00  0.00           C  
HETATM   22  O2  UNL     1      -3.190  -2.232  -1.502  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.891  -2.005  -0.864  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.762   1.926  -1.327  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.129   3.148  -0.071  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.543   2.349  -0.033  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.985   1.534   1.721  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.352   1.275   0.517  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.323  -0.846   1.308  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.917  -0.633  -0.474  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.157   0.143   1.842  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.882   0.457   0.100  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.158  -2.318   0.051  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.143  -2.080   1.810  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.930  -1.117   1.799  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.000  -2.841   1.267  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.506  -3.439  -0.693  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.112  -3.220  -1.748  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.570  -2.284  -2.088  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.867  -0.443  -1.616  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.164  -0.252  -1.938  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.738   0.609  -0.526  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.394   0.427   1.081  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.880   1.200   1.095  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.619  -0.548  -0.755  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.466   2.206  -0.305  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.167   1.205  -1.790  1.00  0.00           H  
HETATM   48  H25 UNL     1      -5.324   2.419  -2.155  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.782   0.737  -1.672  1.00  0.00           H  
HETATM   50  H27 UNL     1      -5.379   3.196   0.152  1.00  0.00           H  
HETATM   51  H28 UNL     1      -6.960   2.451  -0.310  1.00  0.00           H  
HETATM   52  H29 UNL     1      -6.772   0.593   0.969  1.00  0.00           H  
HETATM   53  H30 UNL     1      -5.998   2.912   2.027  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.864   1.097   1.713  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.793  -0.497   1.709  1.00  0.00           H  
HETATM   56  H33 UNL     1      -3.007  -3.062  -2.031  1.00  0.00           H  
HETATM   57  H34 UNL     1      -0.698  -2.903  -1.432  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9   10
CONECT    8   37   38   39
CONECT    9   40   41   42
CONECT   10   11   11   23
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   21
CONECT   14   15   20   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53
CONECT   20   54   55
CONECT   21   22   23   23
CONECT   22   56
CONECT   23   57
END

HMDB0250503
     RDKit          3D
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.6155    2.1536   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    1.1880    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.2554    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.2700    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -1.6479    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.7757    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.5712   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -2.6734   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -0.2691   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.3127   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.1468    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.3094    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.3736   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.0550   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    1.4528   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    1.6924   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103    2.2163   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422    1.2121    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992    1.9645    2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.4257    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -1.5354   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2322   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -2.0052   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.9262   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    3.1480   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    2.3492   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.5338    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3522    1.2751    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -0.8459    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -0.6330   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    0.1427    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    0.4566    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -2.3176    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -2.0803    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -1.1174    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -2.8409    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.4391   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -3.2198   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.2844   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -0.4434   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.2519   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.6085   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.4275    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.2000    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -0.5481   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    2.2060   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    1.2050   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    2.4186   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.7374   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    3.1957    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    2.4507   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    0.5933    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977    2.9119    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.0970    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.4973    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068   -3.0624   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -2.9031   -1.4315 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
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 13 21  1  0
 21 22  1  0
 21 23  2  0
 23 10  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)cyclohexan-1-ol)	MeSH
3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol	MeSH
cis-3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)-cyclohexan-1-ol)	MeSH

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Weight

318.501

Monoisotopic Molecular Weight

318.255880335

IUPAC Name

2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol

Traditional Name

2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)phenol

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CCCC(O)C1

InChI Identifier

InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3

InChI Key

ZWWRREXSUJTKNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cyclohexylphenols

Direct Parent

Cyclohexylphenols

Alternative Parents

Substituents

Cyclohexylphenol
Phenylpropane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexanol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	6.68	ALOGPS
logP	6.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.57 m³·mol⁻¹	ChemAxon
Polarizability	39.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	191.326	30932474
DeepCCS	[M-H]-	188.968	30932474
DeepCCS	[M-2H]-	221.853	30932474
DeepCCS	[M+Na]+	197.419	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol	CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CCCC(O)C1	2862.3	Standard polar	33892256
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol	CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CCCC(O)C1	2438.1	Standard non polar	33892256
2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol	CCCCCCC(C)(C)C1=CC(O)=C(C=C1)C1CCCC(O)C1	2618.0	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 - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kei-3491000000-6cc77c6a1b10ffca96b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 30V, Negative-QTOF	splash10-014i-0009000000-4ff36de7ec25d7c249ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 15V, Negative-QTOF	splash10-014i-0009000000-18656270018f8d3d9445	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 75V, Positive-QTOF	splash10-0ac0-3900000000-92e7f3e3709a6a0ba5c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 90V, Positive-QTOF	splash10-0a59-5900000000-ba92562e609e343dc0cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 30V, Positive-QTOF	splash10-053r-6590000000-35784fe9ed3ed702b558	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 15V, Positive-QTOF	splash10-0fc0-5966000000-2d470c039b8d23743b29	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 45V, Positive-QTOF	splash10-0ac0-6940000000-df10ebd9acb9eb096995	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 60V, Positive-QTOF	splash10-0ab9-3900000000-2fc67994da33deb7f51a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 90V, Negative-QTOF	splash10-0a4i-0920000000-552c24e8cc7d53efce87	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 75V, Negative-QTOF	splash10-0002-0490000000-11e79efbe9227be352d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 45V, Negative-QTOF	splash10-00kb-0098000000-388334678c44a1a5e848	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 60V, Negative-QTOF	splash10-0002-0090000000-a941eb0dbf4aa8858a0f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 10V, Positive-QTOF	splash10-0159-4179000000-355db0f584ad37820e18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 20V, Positive-QTOF	splash10-0kvn-9722000000-894944054cd7714b9e41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 40V, Positive-QTOF	splash10-0563-9100000000-9caefffa4c45ea4fc1f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 10V, Negative-QTOF	splash10-014i-0009000000-bbaa566ea695ae62f84e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 20V, Negative-QTOF	splash10-014i-0009000000-bbaa566ea695ae62f84e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol 40V, Negative-QTOF	splash10-01c0-0092000000-8d77e3ee6d0f0013060e	2021-10-12	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

8171613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

CP 47,497

METLIN ID

Not Available

PubChem Compound

9996032

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-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (HMDB0250503)

MOL for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

3D MOL for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

3D SDF for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

3D-SDF for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

PDB for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

3D PDB for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

SMILES for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

INCHI for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

Structure for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

3D Structure for HMDB0250503 (2-[(1r,3s)-3-Hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra