Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:35 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030403

Secondary Accession Numbers

HMDB30403

Metabolite Identification

Common Name

(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether

Description

(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether.

Structure

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

HMDB0030403
     RDKit          3D
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.0507   -2.0146    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.3651    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.4936    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.2209    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3015    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4388    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.5900    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.5125    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.4355   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.6440   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.7182   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -1.6938    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.8363   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.9509   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.8645    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    3.1188    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.4902   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.3931   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.5938   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -0.9389   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.6974   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.5548    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -3.0880    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.8800    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.2790    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.2912    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.2446    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.5502    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.5461   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.2596   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -2.3718   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.7523   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -2.7643    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -1.3990    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.1445   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9375   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    2.9653   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9019    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.5115   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    3.0103    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.4543    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.3519   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.4294    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.6068   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.2232   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.0964   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    2.6708   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.6232    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -0.6508   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -2.7965    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.7374   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

  Mrv0541 05061305122D          

 21 22  0  0  0  0            999 V2000
    3.8423    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    2.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030403

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3

> <INCHI_KEY>
FJIANVHLTBASMV-UHFFFAOYSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34178192169823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-{[4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
6.422787126666668

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871649334894053

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
91.79979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-2-[(1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-1-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030403
     RDKit          3D
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.0507   -2.0146    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.3651    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.4936    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.2209    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3015    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4388    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.5900    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.5125    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.4355   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.6440   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.7182   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -1.6938    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.8363   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.9509   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.8645    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    3.1188    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.4902   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.3931   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.5938   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -0.9389   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.6974   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.5548    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -3.0880    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.8800    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.2790    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.2912    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.2446    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.5502    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.5461   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.2596   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -2.3718   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.7523   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -2.7643    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -1.3990    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.1445   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9375   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    2.9653   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9019    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.5115   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    3.0103    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.4543    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.3519   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.4294    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.6068   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.2232   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.0964   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    2.6708   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.6232    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -0.6508   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -2.7965    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.7374   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.172   6.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.505   6.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.329  -0.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668  -0.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.611   5.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.839  -0.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.172   1.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.172   3.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.518   3.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.744   4.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.298   1.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.561   3.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.505   3.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.839   5.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.945   0.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.205   4.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.839   1.018   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.839   4.098   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.505   1.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.838   1.788   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.171   1.018   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   17                                                            
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   11   16                                                       
CONECT   10   12   16                                                       
CONECT   11    9   20                                                       
CONECT   12   10   20                                                       
CONECT   13   18   19                                                       
CONECT   14    1    2   18                                                  
CONECT   15    3    4   20                                                  
CONECT   16    5    9   10                                                  
CONECT   17    6    7   19                                                  
CONECT   18    8   13   14                                                  
CONECT   19   13   17   21                                                  
CONECT   20   11   12   15   21                                             
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0030403
HETATM    1  C1  UNL     1      -5.051  -2.015   0.979  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.716  -1.365   0.972  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.417  -0.494   1.906  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.149   0.221   2.026  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.363   0.302   0.697  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.054   0.439   1.134  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.166   0.590   0.636  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.932  -0.513   0.312  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.222  -0.436  -0.214  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.016  -1.644  -0.552  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.376  -1.718  -2.009  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.241  -1.694   0.329  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.714   0.836  -0.402  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.964   1.951  -0.083  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.690   1.865   0.437  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.963   3.119   0.780  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.897   1.490  -0.081  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.377   1.393  -0.380  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.243   1.594  -1.443  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.490  -0.939  -0.110  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.751  -1.697  -0.074  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.738  -1.555   0.226  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.979  -3.088   0.709  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.561  -1.880   1.969  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.176  -0.279   2.661  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.548  -0.291   2.806  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.336   1.245   2.402  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.593  -1.550   0.457  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.416  -2.546  -0.316  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.564  -2.260  -2.548  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.276  -2.372  -2.088  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.610  -0.752  -2.460  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.547  -2.764   0.389  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.942  -1.399   1.344  1.00  0.00           H  
HETATM   35  H14 UNL     1       6.090  -1.144  -0.083  1.00  0.00           H  
HETATM   36  H15 UNL     1       4.710   0.937  -0.809  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.374   2.965  -0.240  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.690   3.902   1.129  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.481   3.512  -0.131  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.245   3.010   1.591  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.763   2.454   0.437  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.603   2.352  -0.952  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.032   1.429   0.481  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.566   0.607  -1.129  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.924   1.223  -2.267  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.257   1.096  -1.505  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.124   2.671  -1.676  1.00  0.00           H  
HETATM   48  H27 UNL     1      -0.647  -1.623   0.170  1.00  0.00           H  
HETATM   49  H28 UNL     1      -1.250  -0.651  -1.170  1.00  0.00           H  
HETATM   50  H29 UNL     1      -2.500  -2.797   0.089  1.00  0.00           H  
HETATM   51  H30 UNL     1      -3.307  -1.737  -1.057  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5   26   27
CONECT    5    6   17   20
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   28
CONECT    9   10   13   13
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   33   34   35
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   38   39   40
CONECT   17   18   19   41
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21   48   49
CONECT   21   50   51
END

HMDB0030403
     RDKit          3D
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.0507   -2.0146    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.3651    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.4936    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    0.2209    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.3015    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.4388    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.5900    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.5125    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.4355   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.6440   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.7182   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -1.6938    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.8363   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.9509   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.8645    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    3.1188    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.4902   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.3931   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.5938   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -0.9389   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -1.6974   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382   -1.5548    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -3.0880    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.8800    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.2790    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.2912    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    1.2446    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -1.5502    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.5461   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.2596   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -2.3718   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.7523   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -2.7643    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -1.3990    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -1.1445   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9375   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    2.9653   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9019    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.5115   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    3.0103    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.4543    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.3519   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.4294    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.6068   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    1.2232   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.0964   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    2.6708   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.6232    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -0.6508   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -2.7965    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.7374   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
 15  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O

Average Molecular Weight

286.4516

Monoisotopic Molecular Weight

286.229665582

IUPAC Name

1-methyl-2-{[4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-4-(propan-2-yl)benzene

Traditional Name

4-isopropyl-2-[(1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-1-methylbenzene

CAS Registry Number

74638-20-3

SMILES

CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1

InChI Identifier

InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3

InChI Key

FJIANVHLTBASMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
P-menthane monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030403)

Source

Endogenous

Endogenous (HMDB: HMDB0030403)

Plant

Plant (HMDB: HMDB0030403)

Animal

Animal (HMDB: HMDB0030403)

Exogenous

Food

Food (HMDB: HMDB0030403)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030403)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030403)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030403)

Lipid metabolism pathway (HMDB: HMDB0030403)

Cellular process

Cell signaling (HMDB: HMDB0030403)

Biochemical process

Lipid transport (HMDB: HMDB0030403)

Role

Biological role

Energy source (HMDB: HMDB0030403)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030403)

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	0.00028 g/L	ALOGPS
logP	7.15	ALOGPS
logP	6.42	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.8 m³·mol⁻¹	ChemAxon
Polarizability	35.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	170.985	31661259
DarkChem	[M-H]-	168.092	31661259
DeepCCS	[M+H]+	180.492	30932474
DeepCCS	[M-H]-	178.134	30932474
DeepCCS	[M-2H]-	211.02	30932474
DeepCCS	[M+Na]+	186.585	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.9	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether	CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1	2374.3	Standard polar	33892256
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether	CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1	1927.9	Standard non polar	33892256
(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether	CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1	1981.2	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 - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y3-6590000000-d8900fd9eb75ca597d2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 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 - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Positive-QTOF	splash10-000i-0090000000-7966b967eaad8e0810d9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Positive-QTOF	splash10-0019-2390000000-7b7f99feeb5809efc1e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Positive-QTOF	splash10-0fur-9310000000-70235fcf9a1fa9854b8d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Negative-QTOF	splash10-000i-0190000000-bca77e6a8d37f8dae433	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Negative-QTOF	splash10-000i-0490000000-66d55d20a8f7331c7453	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Negative-QTOF	splash10-05nb-1900000000-ff9efb2799f0a6d31e0a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Negative-QTOF	splash10-000i-0190000000-dc6e3524e6e63375db21	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Negative-QTOF	splash10-000t-0920000000-e739dfd30f7640c9728b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Negative-QTOF	splash10-001i-0900000000-70dc0d0f589dde71f639	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 10V, Positive-QTOF	splash10-000i-0980000000-24c420b7ab29885e96d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 20V, Positive-QTOF	splash10-0a4i-1900000000-057268357cb251d32f80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether 40V, Positive-QTOF	splash10-0537-4900000000-ba62786f77324b9eeba2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002264

KNApSAcK ID

Not Available

Chemspider ID

35013191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751012

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether (HMDB0030403)

MOL for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

3D MOL for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

3D SDF for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

3D-SDF for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

PDB for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

3D PDB for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

SMILES for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

INCHI for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

Structure for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

3D Structure for HMDB0030403 ((x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra