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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:23 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040644

Secondary Accession Numbers

HMDB40644

Metabolite Identification

Common Name

Juvocimene 2

Description

Juvocimene 2 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Juvocimene 2 is found, on average, in the highest concentration within sweet basils (Ocimum basilicum). Juvocimene 2 has also been detected, but not quantified in, herbs and spices. This could make juvocimene 2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Juvocimene 2.

Structure

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

HMDB0040644
     RDKit          3D
Juvocimene 2
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.1412    2.2465    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.4493    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    1.5476   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.5352   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.7885   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.1928   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    0.2037   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.5551   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.9081   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.0111   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.5949   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9176    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.4085    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.0889    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.4438    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.0084    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.3083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.5406   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.6755   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.5538   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.4327   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.5147    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.2269    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.9181    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.8058    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.2319    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    3.5347   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    2.5074   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.8619   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.2028    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5479   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.2973   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.3851   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.0218   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.6458   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    1.3779    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041   -1.1567    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.0327    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    0.3646    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.0559    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.8552   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -1.4905   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -2.8356   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -3.5574   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -4.3800    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -3.5733    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -2.1919    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.9543    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 10  1  0
 20 18  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END


  Mrv0541 05061312002D          

 22 23  0  0  0  0            999 V2000
    0.0000    5.7750    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
   -0.4950    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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    1.2375    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    0.0000    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
    0.7145   -0.4125    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    3.3000    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040644

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7-,15-14-

> <INCHI_KEY>
JVHUDTINIJAQHA-XWUSKMMESA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.4192

> <EXACT_MASS>
298.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.138393495782545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.896021099666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12855173559215

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
94.23840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040644
     RDKit          3D
Juvocimene 2
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.1412    2.2465    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.4493    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    1.5476   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.5352   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.7885   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.1928   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    0.2037   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.5551   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.9081   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.0111   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.5949   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9176    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.4085    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.0889    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.4438    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.0084    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.3083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.5406   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.6755   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.5538   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.4327   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.5147    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.2269    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.9181    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.8058    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.2319    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    3.5347   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    2.5074   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.8619   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.2028    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5479   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.2973   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.3851   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.0218   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.6458   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    1.3779    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041   -1.1567    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.0327    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    0.3646    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.0559    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.8552   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -1.4905   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -2.8356   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -3.5574   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -4.3800    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -3.5733    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -2.1919    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.9543    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 10  1  0
 20 18  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  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       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.924   9.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.283   9.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.874   6.930   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    1   15                                                       
CONECT    7    8    9                                                       
CONECT    8    7   16                                                       
CONECT    9    7   17                                                       
CONECT   10   12   16                                                       
CONECT   11   13   16                                                       
CONECT   12   10   18                                                       
CONECT   13   11   18                                                       
CONECT   14   15   17                                                       
CONECT   15    2    6   14                                                  
CONECT   16    8   10   11                                                  
CONECT   17    9   14   19                                                  
CONECT   18   12   13   21                                                  
CONECT   19   17   20   22                                                  
CONECT   20    3    4   19   22                                             
CONECT   21    5   18                                                       
CONECT   22   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040644
HETATM    1  C1  UNL     1      -3.141   2.246   2.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.543   1.449   1.308  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.962   1.548  -0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.050   2.535  -0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.403   0.788  -0.973  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.349  -0.193  -0.698  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.191   0.204  -1.633  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.206   1.555  -1.288  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.315   1.908  -0.728  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.356   1.011  -0.330  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.625   1.595  -0.178  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.727   0.918   0.264  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.632  -0.408   0.590  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.759  -1.089   1.038  1.00  0.00           O  
HETATM   15  C14 UNL     1       7.013  -0.444   1.168  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.407  -1.008   0.455  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.274  -0.308  -0.000  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.911  -1.541  -1.118  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.140  -2.676  -0.978  1.00  0.00           O  
HETATM   20  C18 UNL     1      -2.281  -2.554  -0.170  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.481  -3.433  -0.528  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.985  -2.515   1.291  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.880   2.227   3.244  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.896   2.918   1.862  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.805   0.806   1.704  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.994   2.232   0.023  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.743   3.535  -0.088  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.178   2.507  -1.557  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.720   0.862  -2.025  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.917  -0.203   0.292  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.528  -0.548  -1.852  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.759   0.297  -2.663  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.515   2.385  -1.528  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.470   3.022  -0.523  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.789   2.646  -0.416  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.702   1.378   0.377  1.00  0.00           H  
HETATM   37  H15 UNL     1       7.804  -1.157   1.399  1.00  0.00           H  
HETATM   38  H16 UNL     1       7.221   0.033   0.170  1.00  0.00           H  
HETATM   39  H17 UNL     1       6.988   0.365   1.931  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.296  -2.056   0.703  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.346  -0.855  -0.019  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.457  -1.491  -2.083  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.384  -2.836  -0.248  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.541  -3.557  -1.643  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.473  -4.380   0.015  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.055  -3.573   1.677  1.00  0.00           H  
HETATM   47  H25 UNL     1      -0.951  -2.192   1.527  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.757  -1.954   1.862  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5    5
CONECT    4   26   27   28
CONECT    5    6   29
CONECT    6    7   18   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   17
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   16
CONECT   14   15
CONECT   15   37   38   39
CONECT   16   17   17   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   20
CONECT   20   21   22
CONECT   21   43   44   45
CONECT   22   46   47   48
END

HMDB0040644
     RDKit          3D
Juvocimene 2
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.1412    2.2465    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.4493    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    1.5476   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    2.5352   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.7885   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.1928   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    0.2037   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.5551   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    1.9081   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.0111   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.5949   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    0.9176    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.4085    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   -1.0889    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.4438    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.0084    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.3083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.5406   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.6755   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.5538   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -3.4327   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.5147    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.2269    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    2.9181    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.8058    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    2.2319    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    3.5347   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1778    2.5074   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201    0.8619   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.2028    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5479   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.2973   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    2.3851   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.0218   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.6458   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    1.3779    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041   -1.1567    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.0327    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    0.3646    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.0559    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.8552   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -1.4905   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -2.8356   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -3.5574   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -4.3800    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -3.5733    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -2.1919    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.9543    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 10  1  0
 20 18  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₂

Average Molecular Weight

298.4192

Monoisotopic Molecular Weight

298.193280076

IUPAC Name

3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

Traditional Name

3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane

CAS Registry Number

75539-63-8

SMILES

COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1

InChI Identifier

InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7-,15-14-

InChI Key

JVHUDTINIJAQHA-XWUSKMMESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040644)

Cellular substructure

Extracellular (HMDB: HMDB0040644)
Membrane (HMDB: HMDB0040644)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040644)

Source

Endogenous

Endogenous (HMDB: HMDB0040644)

Plant

Plant (HMDB: HMDB0040644)

Exogenous

Food

Food (HMDB: HMDB0040644)

Herb and spice

Herb

Sweet basil (FooDB: FOOD00119)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040644)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040644)

Nutrient

Nutrient (HMDB: HMDB0040644)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040644)

Emulsifier (HMDB: HMDB0040644)

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	0.045 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.41	ALOGPS
logP	4.9	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.24 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.268	31661259
DarkChem	[M-H]-	171.379	31661259
DeepCCS	[M+H]+	180.091	30932474
DeepCCS	[M-H]-	177.733	30932474
DeepCCS	[M-2H]-	211.46	30932474
DeepCCS	[M+Na]+	186.687	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	171.9	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Juvocimene 2	COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1	3269.2	Standard polar	33892256
Juvocimene 2	COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1	2289.9	Standard non polar	33892256
Juvocimene 2	COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1	2311.3	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 - Juvocimene 2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-9740000000-500a6846466b56608b37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvocimene 2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvocimene 2 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 - Juvocimene 2 10V, Positive-QTOF	splash10-0002-1190000000-f5b40b63d8252c9e38dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 20V, Positive-QTOF	splash10-0uds-8890000000-440a8c031fa5defa5b54	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 40V, Positive-QTOF	splash10-0udi-9500000000-e6819cac1d05793f47ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 10V, Negative-QTOF	splash10-0002-2090000000-a8793351976145381432	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 20V, Negative-QTOF	splash10-0002-2090000000-48bfc2b79f63dcb88f5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 40V, Negative-QTOF	splash10-06gl-4390000000-da45ae7710f43b3c71c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 10V, Negative-QTOF	splash10-0002-0090000000-95e456a9d7e2941a55ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 20V, Negative-QTOF	splash10-052b-3090000000-c997f67cc215e7aabb4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 40V, Negative-QTOF	splash10-00xr-5590000000-6cf5d78501213581e7bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 10V, Positive-QTOF	splash10-0005-0290000000-1e33fa24612d2bfde795	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 20V, Positive-QTOF	splash10-006x-2590000000-a3e533a342bc0b0203d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 2 40V, Positive-QTOF	splash10-000y-8930000000-2853be134810d1bb766d	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

FDB020437

KNApSAcK ID

Not Available

Chemspider ID

35014989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752882

PDB ID

Not Available

ChEBI ID

174845

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Juvocimene 2 (HMDB0040644)

MOL for HMDB0040644 (Juvocimene 2)

3D MOL for HMDB0040644 (Juvocimene 2)

3D SDF for HMDB0040644 (Juvocimene 2)

3D-SDF for HMDB0040644 (Juvocimene 2)

PDB for HMDB0040644 (Juvocimene 2)

3D PDB for HMDB0040644 (Juvocimene 2)

SMILES for HMDB0040644 (Juvocimene 2)

INCHI for HMDB0040644 (Juvocimene 2)

Structure for HMDB0040644 (Juvocimene 2)

3D Structure for HMDB0040644 (Juvocimene 2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra