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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:20 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040643

Secondary Accession Numbers

HMDB40643

Metabolite Identification

Common Name

Juvocimene 1

Description

Juvocimene 1 is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. Juvocimene 1 is practically insoluble (in water) and an extremely weak basic compound (based on its pKa). Juvocimene 1 can be found in herbs and spices and sweet basils (Ocimum basilicum) and is a potential biomarker for the consumption of these food products.

Structure

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

HMDB0040643
     RDKit          3D
Juvocimene 1
 47 47  0  0  0  0  0  0  0  0999 V2000
   -3.7404    2.6343   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    2.3337   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.0154    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    2.8712    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.8062    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.1202   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -1.3577   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.7973    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -3.0941    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.1610    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.4973   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.6024   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.0218   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4449   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.2456    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8658    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.8047    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.4422    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.4506    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.1097   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.5019   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    1.9063   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    3.5275   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    3.5978   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    3.0732    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    2.3404    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    3.8166    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.6019    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.4034   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.9673   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.4503    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -2.9900    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -3.7974    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -1.6571    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.1045    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.2337    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.0601   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2111   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.2246   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.8919   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.2746    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -1.4092    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4717    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   -2.1408    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -1.8839    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -0.0572   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.0398   -2.3859 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  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
M  END

  Mrv0541 05061312002D          

 21 21  0  0  0  0            999 V2000
   -3.5724   -2.8875    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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   -1.6500    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    2.0625    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
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040643

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7-,17-15-

> <INCHI_KEY>
FNNVIJKTAGXPFS-DMMNKWGDSA-N

> <FORMULA>
C20H26O

> <MOLECULAR_WEIGHT>
282.4198

> <EXACT_MASS>
282.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13420042947271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.796802608000002

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8224575370695755

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
95.4779

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040643
     RDKit          3D
Juvocimene 1
 47 47  0  0  0  0  0  0  0  0999 V2000
   -3.7404    2.6343   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    2.3337   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.0154    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    2.8712    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.8062    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.1202   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -1.3577   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.7973    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -3.0941    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.1610    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.4973   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.6024   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.0218   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4449   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.2456    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8658    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.8047    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.4422    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.4506    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.1097   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.5019   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    1.9063   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    3.5275   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    3.5978   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    3.0732    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    2.3404    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    3.8166    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.6019    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.4034   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.9673   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.4503    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -2.9900    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -3.7974    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -1.6571    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.1045    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.2337    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.0601   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2111   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.2246   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.8919   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.2746    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -1.4092    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4717    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   -2.1408    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -1.8839    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -0.0572   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.0398   -2.3859 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  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   21                                                            
CONECT    6    1   17                                                       
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   12   18                                                       
CONECT   11   13   18                                                       
CONECT   12   10   20                                                       
CONECT   13   11   20                                                       
CONECT   14   16   19                                                       
CONECT   15   17   19                                                       
CONECT   16    2    3   14                                                  
CONECT   17    4    6   15                                                  
CONECT   18    8   10   11                                                  
CONECT   19    9   14   15                                                  
CONECT   20   12   13   21                                                  
CONECT   21    5   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0040643
HETATM    1  C1  UNL     1      -3.740   2.634  -1.751  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.993   2.334  -0.747  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.200   2.015   0.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.911   2.871   1.532  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.589   0.806   0.334  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.789  -0.120  -0.750  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.562  -1.358  -0.404  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.893  -1.797   0.774  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.687  -3.094   0.877  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.595  -1.161   2.072  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.547  -0.497  -1.516  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.164   0.602  -2.160  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.382   1.022  -2.015  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.364   0.445  -1.101  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.093  -0.246   0.047  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.067  -0.866   0.798  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.407  -0.805   0.398  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.337  -1.442   1.188  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.701  -1.451   0.891  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.669  -0.110  -0.751  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.705   0.502  -1.491  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.875   1.906  -2.604  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.311   3.527  -1.946  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.253   3.598  -0.234  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.836   3.073   1.623  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.319   2.340   2.423  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.464   3.817   1.359  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.960   0.602   1.169  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.434   0.403  -1.520  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.891  -1.967  -1.277  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.733  -3.450   1.902  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.693  -2.990   0.449  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.141  -3.797   0.193  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.192  -1.657   2.901  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.018  -0.104   2.108  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.565  -1.234   2.420  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.023  -1.060  -2.449  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.087  -1.211  -1.035  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.414   1.225  -2.929  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.753   1.892  -2.607  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.087  -0.275   0.448  1.00  0.00           H  
HETATM   42  H21 UNL     1       2.842  -1.409   1.697  1.00  0.00           H  
HETATM   43  H22 UNL     1       7.136  -0.472   0.661  1.00  0.00           H  
HETATM   44  H23 UNL     1       6.931  -2.141   0.024  1.00  0.00           H  
HETATM   45  H24 UNL     1       7.231  -1.884   1.782  1.00  0.00           H  
HETATM   46  H25 UNL     1       5.727  -0.057  -1.072  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.942   1.040  -2.386  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4    5    5
CONECT    4   25   26   27
CONECT    5    6   28
CONECT    6    7   11   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT    9   31   32   33
CONECT   10   34   35   36
CONECT   11   12   37   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   15   21
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   20
CONECT   18   19
CONECT   19   43   44   45
CONECT   20   21   21   46
CONECT   21   47
END

HMDB0040643
     RDKit          3D
Juvocimene 1
 47 47  0  0  0  0  0  0  0  0999 V2000
   -3.7404    2.6343   -1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    2.3337   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.0154    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    2.8712    1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    0.8062    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.1202   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -1.3577   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -1.7973    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6865   -3.0941    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.1610    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.4973   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    0.6024   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.0218   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4449   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.2456    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8658    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.8047    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -1.4422    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.4506    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.1097   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.5019   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    1.9063   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    3.5275   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    3.5978   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    3.0732    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    2.3404    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    3.8166    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.6019    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.4034   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.9673   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -3.4503    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -2.9900    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -3.7974    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -1.6571    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.1045    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.2337    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.0601   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.2111   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.2246   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.8919   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.2746    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -1.4092    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4717    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   -2.1408    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -1.8839    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -0.0572   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.0398   -2.3859 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  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methoxy-4-[6-methyl-4-(2-methyl-1-propenyl)-1,5,7-octatrienyl]benzene, 9ci	HMDB

Chemical Formula

C₂₀H₂₆O

Average Molecular Weight

282.4198

Monoisotopic Molecular Weight

282.198365454

IUPAC Name

1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

Traditional Name

1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene

CAS Registry Number

75539-64-9

SMILES

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

InChI Identifier

InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7-,17-15-

InChI Key

FNNVIJKTAGXPFS-DMMNKWGDSA-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

Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
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: HMDB0040643)

Source

Endogenous

Endogenous (HMDB: HMDB0040643)

Plant

Plant (HMDB: HMDB0040643)

Animal

Animal (HMDB: HMDB0040643)

Exogenous

Food

Food (HMDB: HMDB0040643)

Herb and spice

Herb

Sweet basil (FooDB: FOOD00119)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0040643)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040643)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040643)

Lipid metabolism pathway (HMDB: HMDB0040643)

Cellular process

Cell signaling (HMDB: HMDB0040643)

Biochemical process

Lipid transport (HMDB: HMDB0040643)

Role

Biological role

Energy source (HMDB: HMDB0040643)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040643)

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	0.0036 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	0.0013 g/L	ALOGPS
logP	5.99	ALOGPS
logP	5.8	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.8	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	7	ChemAxon
Refractivity	95.48 m³·mol⁻¹	ChemAxon
Polarizability	34.13 Å³	ChemAxon
Number of Rings	1	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]+	170.79	31661259
DarkChem	[M-H]-	171.69	31661259
DeepCCS	[M+H]+	182.49	30932474
DeepCCS	[M-H]-	180.132	30932474
DeepCCS	[M-2H]-	213.534	30932474
DeepCCS	[M+Na]+	188.795	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.0	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Juvocimene 1	COC1=CC=C(\C=C/CC(C=C(C)C)\C=C(\C)C=C)C=C1	3133.4	Standard polar	33892256
Juvocimene 1	COC1=CC=C(\C=C/CC(C=C(C)C)\C=C(\C)C=C)C=C1	2203.4	Standard non polar	33892256
Juvocimene 1	COC1=CC=C(\C=C/CC(C=C(C)C)\C=C(\C)C=C)C=C1	2205.7	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 1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9670000000-cec4564db14648a43f5e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvocimene 1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvocimene 1 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 1 10V, Positive-QTOF	splash10-001i-2190000000-3b9acbc4ca0424bd2c5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 20V, Positive-QTOF	splash10-1030-9570000000-91e2532084108e33cd77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 40V, Positive-QTOF	splash10-0zfr-9210000000-080f22edb2c0be1b8ff0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 10V, Negative-QTOF	splash10-001i-0090000000-4e0ee2c5d8f80897e516	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 20V, Negative-QTOF	splash10-001i-0090000000-3a293cd205ded8ecd2d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 40V, Negative-QTOF	splash10-00ks-1290000000-b117d7ef40d8be273ef0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 10V, Positive-QTOF	splash10-00or-0690000000-2f66190cb3c03b7a1115	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 20V, Positive-QTOF	splash10-02mj-1930000000-e3244cc01ee82ab8addf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 40V, Positive-QTOF	splash10-001l-6920000000-5548f2eedf4977a265a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 10V, Negative-QTOF	splash10-001i-0090000000-7bb18a0b853e5e3e38bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 20V, Negative-QTOF	splash10-0kcr-1190000000-e596f7c893ba5ab9c9af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvocimene 1 40V, Negative-QTOF	splash10-0a7i-0490000000-6dac38663df94095d9b7	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

FDB020436

KNApSAcK ID

Not Available

Chemspider ID

35014988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752881

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885011

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 Juvocimene 1 (HMDB0040643)

MOL for HMDB0040643 (Juvocimene 1)

3D MOL for HMDB0040643 (Juvocimene 1)

3D SDF for HMDB0040643 (Juvocimene 1)

3D-SDF for HMDB0040643 (Juvocimene 1)

PDB for HMDB0040643 (Juvocimene 1)

3D PDB for HMDB0040643 (Juvocimene 1)

SMILES for HMDB0040643 (Juvocimene 1)

INCHI for HMDB0040643 (Juvocimene 1)

Structure for HMDB0040643 (Juvocimene 1)

3D Structure for HMDB0040643 (Juvocimene 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra