Hmdb loader

Showing metabocard for 2-(L-Menthoxy)ethanol (HMDB0303254)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:32:15 UTC
Update Date2021-09-24 00:32:15 UTC
HMDB IDHMDB0303254
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(L-Menthoxy)ethanol
Description2-(l-menthoxy)ethanol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on 2-(l-menthoxy)ethanol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303254 (2-(L-Menthoxy)ethanol)


  Mrv1533007131513492D          

 17 17  0  0  1  0            999 V2000
    1.4289    2.4750    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
    0.7145   -1.2375    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
    1.4289    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
   -1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  1  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  6  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 12 14  1  1  0  0  0
 10 15  1  6  0  0  0
 11 16  1  1  0  0  0
 12 17  1  6  0  0  0
M  END
Download

3D MOL for HMDB0303254 (2-(L-Menthoxy)ethanol)

HMDB0303254
     RDKit          3D
2-(L-Menthoxy)ethanol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.0657   -1.9584   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.0209   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.8336   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -0.4787    0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5793    0.4446    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.5277    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.1769   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8062    3.7147   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.7780    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.2560    0.5757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5665   -0.0494    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.4726    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.7576    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.7857    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -1.4151   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.5616   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.6962   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.2417   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -2.3786   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.1968   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -2.5528    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.3560    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1357    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    0.8872    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    2.2665    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.1656   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    1.9533   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    4.0229    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    4.1188   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    4.0614   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    2.1646    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    2.2011    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.0307   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2265    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.6980    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -1.6520   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -2.1294    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -3.6257    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  6
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0303254 (2-(L-Menthoxy)ethanol)


  Mrv1533007131513492D          

 17 17  0  0  1  0            999 V2000
    1.4289    2.4750    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
    0.7145   -1.2375    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
    1.4289    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
   -1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  1  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  6  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 12 14  1  1  0  0  0
 10 15  1  6  0  0  0
 11 16  1  1  0  0  0
 12 17  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303254

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1

> <INCHI_KEY>
FVBGFZNFXUIHNC-GRYCIOLGSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.708584263628012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}ethan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6172976386666673

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120577679405063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7460593230282253

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
58.488800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303254 (2-(L-Menthoxy)ethanol)

HMDB0303254
     RDKit          3D
2-(L-Menthoxy)ethanol
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.0657   -1.9584   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.0209   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.8336   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -0.4787    0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5793    0.4446    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.5277    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.1769   -0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8062    3.7147   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.7780    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.2560    0.5757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5665   -0.0494    1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.4726    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.7576    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.7857    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -1.4151   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.5616   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.6962   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.2417   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -2.3786   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.1968   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -2.5528    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -1.3560    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -0.1357    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    0.8872    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    2.2665    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.1656   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    1.9533   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    4.0229    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    4.1188   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    4.0614   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    2.1646    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    2.2011    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.0307   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.2265    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.6980    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -1.6520   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -2.1294    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -3.6257    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  1
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  6
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
M  END
Download

PDB for HMDB0303254 (2-(L-Menthoxy)ethanol)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    4    8   15                                             
CONECT   11    5    9   12   16                                             
CONECT   12    8   11   14   17                                             
CONECT   13    6                                                            
CONECT   14    7   12                                                       
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
Download

3D PDB for HMDB0303254 (2-(L-Menthoxy)ethanol)

COMPND    HMDB0303254
HETATM    1  C1  UNL     1      -0.066  -1.958  -1.403  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.030  -1.021  -0.714  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.310  -1.834  -0.548  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.541  -0.479   0.578  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.579   0.445   1.189  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.912   1.528   0.218  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.642   2.177  -0.266  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.806   3.715  -0.254  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.539   1.778   0.546  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.757   0.256   0.576  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.566  -0.049   1.647  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.819  -0.473   1.457  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.869  -1.758   0.669  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.182  -2.786   1.309  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.753  -1.415  -1.914  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.668  -2.562  -2.138  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.276  -2.696  -0.654  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.270  -0.242  -1.488  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.447  -2.379  -1.505  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.193  -1.197  -0.411  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.232  -2.553   0.276  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.442  -1.356   1.281  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.452  -0.136   1.528  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.120   0.887   2.095  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.546   2.266   0.788  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.460   1.166  -0.679  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.490   1.953  -1.348  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.366   4.023   0.652  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.223   4.119  -0.235  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.274   4.061  -1.198  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.383   2.165   1.575  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.446   2.201   0.072  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.302   0.031  -0.351  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.498   0.227   0.920  1.00  0.00           H  
HETATM   35  H21 UNL     1       3.378  -0.698   2.412  1.00  0.00           H  
HETATM   36  H22 UNL     1       2.563  -1.652  -0.384  1.00  0.00           H  
HETATM   37  H23 UNL     1       3.948  -2.129   0.612  1.00  0.00           H  
HETATM   38  H24 UNL     1       2.346  -3.626   0.841  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   10   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   27
CONECT    8   28   29   30
CONECT    9   10   31   32
CONECT   10   11   33
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   38
END
Download

SMILES for HMDB0303254 (2-(L-Menthoxy)ethanol)

[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)OCCO
Download

INCHI for HMDB0303254 (2-(L-Menthoxy)ethanol)

InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H24O2
Average Molecular Weight200.322
Monoisotopic Molecular Weight200.177630013
IUPAC Name2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}ethan-1-ol
Traditional Name2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}ethanol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)OCCO
InChI Identifier
InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1
InChI KeyFVBGFZNFXUIHNC-GRYCIOLGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.11ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.49 m³·mol⁻¹ChemAxon
Polarizability24.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.92332859911
AllCCS[M+H-H2O]+144.09232859911
AllCCS[M+Na]+152.51132859911
AllCCS[M+NH4]+151.48532859911
AllCCS[M-H]-152.53532859911
AllCCS[M+Na-2H]-153.72332859911
AllCCS[M+HCOO]-155.12132859911
DeepCCS[M+H]+159.31230932474
DeepCCS[M-H]-156.78930932474
DeepCCS[M-2H]-191.66230932474
DeepCCS[M+Na]+167.60430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 10V, Positive-QTOFsplash10-0udi-1690000000-eb31c0292b0b869768ab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 20V, Positive-QTOFsplash10-0zg0-6930000000-b6e47d382cf46ca5ee842016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 40V, Positive-QTOFsplash10-0ar9-9400000000-6d24fd9bf6f3fb9a6c502016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 10V, Negative-QTOFsplash10-0002-0900000000-1ff00a1f6641c34b735c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 20V, Negative-QTOFsplash10-052b-0900000000-af18ba66ee2a4e2c64f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 40V, Negative-QTOFsplash10-08g3-4900000000-076da832cca0b50ae2e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 10V, Positive-QTOFsplash10-0002-9300000000-bc49a5874575861f18d42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 20V, Positive-QTOFsplash10-0002-9300000000-e14e0b65cfde03ee86792021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 40V, Positive-QTOFsplash10-05ne-9000000000-9fe0a519afbd58fa4be62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 10V, Negative-QTOFsplash10-0002-0900000000-199ef20b65ebc2ac11c92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 20V, Negative-QTOFsplash10-0a4j-3900000000-5a239473fd667e6ce6412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(L-Menthoxy)ethanol 40V, Negative-QTOFsplash10-059l-3900000000-127d509ce0d51f844e822021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11174
Phenol Explorer Compound IDNot Available
FooDB IDFDB009780
KNApSAcK IDNot Available
Chemspider ID8395343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available