Hmdb loader

Showing metabocard for alpha-Ionene (HMDB0059826)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:36 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059826
Secondary Accession Numbers
  • HMDB59826
Metabolite Identification
Common Namealpha-Ionene
Descriptionalpha-Ionene, also known as a-ionene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. alpha-Ionene is possibly neutral. Outside of the human body, alpha-Ionene has been detected, but not quantified in, carrots and wild carrots. This could make alpha-ionene a potential biomarker for the consumption of these foods. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Structure
Data?1563865979
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059826 (alpha-Ionene)

  Mrv0541 02241221322D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059826 (alpha-Ionene)

HMDB0059826
     RDKit          3D
alpha-Ionene
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.2024    0.3961   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    0.4056   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.5588    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.5535    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.3693   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.7821   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.7581   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.0775   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.0873    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.9801   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.3821    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.0153    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.2002   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    0.8725   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.9981    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.6331   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.4784    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    2.4805    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.6651   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -2.9503   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -2.1008   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -1.9309    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -3.0428    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.2349   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.0191    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    0.5795    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.8649    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    2.0931    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.6017   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    1.2225   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.1902   -1.1862 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

3D SDF for HMDB0059826 (alpha-Ionene)

  Mrv0541 02241221322D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059826

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C2C(CCCC2(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

> <INCHI_KEY>
LTMQZVLXCLQPCT-UHFFFAOYSA-N

> <FORMULA>
C13H18

> <MOLECULAR_WEIGHT>
174.282

> <EXACT_MASS>
174.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.949619418407597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.525987627666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.60509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,6-trimethyl-3,4-dihydro-2H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059826 (alpha-Ionene)

HMDB0059826
     RDKit          3D
alpha-Ionene
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.2024    0.3961   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    0.4056   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.5588    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.5535    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027    0.3693   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -0.7821   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.7581   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -2.0775   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -2.0873    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.9801   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.3821    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.0153    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.2002   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    0.8725   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.9981    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.6331   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.4784    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    2.4805    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.6651   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -2.9503   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -2.1008   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -1.9309    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -3.0428    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -1.2349   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.0191    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    0.5795    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.8649    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    2.0931    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.6017   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    1.2225   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    2.1902   -1.1862 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

PDB for HMDB0059826 (alpha-Ionene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
Download

3D PDB for HMDB0059826 (alpha-Ionene)

COMPND    HMDB0059826
HETATM    1  C1  UNL     1       4.202   0.396  -0.146  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.717   0.406  -0.093  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.003   1.559   0.150  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.618   1.553   0.197  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.103   0.369  -0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.615  -0.782  -0.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.010  -0.758  -0.289  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.077  -2.077  -0.467  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.296  -2.087   0.439  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.191  -0.980  -0.018  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.567   0.382   0.049  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.983   1.015   1.369  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.169   1.200  -1.096  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.528   0.872  -1.098  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.615   0.998   0.690  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.577  -0.633  -0.124  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.580   2.478   0.305  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.094   2.481   0.391  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.559  -1.665  -0.480  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.538  -2.950  -0.214  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.464  -2.101  -1.515  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.032  -1.931   1.501  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.815  -3.043   0.254  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.513  -1.235  -1.070  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.149  -1.019   0.570  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.923   0.580   1.756  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.183   0.865   2.139  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.179   2.093   1.177  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.034   0.602  -2.034  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.262   1.222  -0.910  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.716   2.190  -1.186  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   13
CONECT   12   26   27   28
CONECT   13   29   30   31
END
Download

SMILES for HMDB0059826 (alpha-Ionene)

CC1=CC=C2C(CCCC2(C)C)=C1
Download

INCHI for HMDB0059826 (alpha-Ionene)

InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
a-IoneneGenerator
Α-ioneneGenerator
4,4,7-Trimethyl-2,3-dihydro-1H-naphthaleneHMDB
IoneneHMDB
Chemical FormulaC13H18
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
IUPAC Name1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene
Traditional Name1,1,6-trimethyl-3,4-dihydro-2H-naphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=C2C(CCCC2(C)C)=C1
InChI Identifier
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
InChI KeyLTMQZVLXCLQPCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009624
KNApSAcK IDNot Available
Chemspider ID61372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68057
PDB IDNot Available
ChEBI ID87604
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available