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Showing metabocard for Homodihydrojasmone (HMDB0031181)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:29 UTC
Update Date2023-02-21 17:19:59 UTC
HMDB IDHMDB0031181
Secondary Accession Numbers
  • HMDB31181
Metabolite Identification
Common NameHomodihydrojasmone
DescriptionHomodihydrojasmone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on Homodihydrojasmone.
Structure
Data?1676999998
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031181 (Homodihydrojasmone)


  Mrv0541 05061305472D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031181 (Homodihydrojasmone)

HMDB0031181
     RDKit          3D
Homodihydrojasmone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6060    0.0444   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.3256    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.2476    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.3237   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.2309    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.3603   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -0.1899   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.4914    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.9754    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.4170    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -1.7582    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.6143   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -2.4724   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.9870   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.6029   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -0.5251   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.0759    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    1.4377    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    0.0560    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.3490    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    1.4200   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.0628   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -0.1225    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.3426    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.4567   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.1302   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.2106    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.3604    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.4158   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.1398    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -0.4854   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -2.6015    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.8831    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0031181 (Homodihydrojasmone)


  Mrv0541 05061305472D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031181

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=C(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3

> <INCHI_KEY>
JAPZZAUIIPKQJW-UHFFFAOYSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.74636641340129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-3-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.903204175333334

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604664411034461

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.3838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-3-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031181 (Homodihydrojasmone)

HMDB0031181
     RDKit          3D
Homodihydrojasmone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6060    0.0444   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.3256    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -0.2476    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.3237   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.2309    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.3603   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -0.1899   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.4914    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.9754    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.4170    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -1.7582    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.6143   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -2.4724   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.9870   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.6029   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -0.5251   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -0.0759    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    1.4377    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    0.0560    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.3490    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    1.4200   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.0628   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -0.1225    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.3426    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.4567   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.1302   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.2106    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.3604    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.4158   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.1398    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -0.4854   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -2.6015    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.8831    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

PDB for HMDB0031181 (Homodihydrojasmone)

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       4.571   7.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.300   5.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.905   7.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239   7.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.572   7.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906   7.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240   7.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.011   8.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.241   9.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.980   7.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.573   7.820   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.734   9.352   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.590  10.382   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    2    8   11                                                  
CONECT   11    7   10   12                                                  
CONECT   12    9   11   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0031181 (Homodihydrojasmone)

COMPND    HMDB0031181
HETATM    1  C1  UNL     1       4.606   0.044  -1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.228   0.326   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.902  -0.248   0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.798   0.324  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.450  -0.231   0.234  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.622   0.360  -0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.969  -0.190  -0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.028   0.491   0.129  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.056   1.975   0.310  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.160  -0.417   0.376  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.483  -1.758   0.537  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.296  -1.614  -0.346  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.682  -2.472  -1.006  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.805   0.987  -1.631  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.871  -0.603  -1.617  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.578  -0.525  -1.069  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.988  -0.076   1.060  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.155   1.438   0.480  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.721   0.056   1.799  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.894  -1.349   0.724  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.747   1.420  -0.017  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.991   0.063  -1.188  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.196  -0.123   1.302  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.475  -1.343   0.035  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.668   1.457  -0.519  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.469   0.130  -1.716  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.855   2.211   1.034  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.061   2.360   0.663  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.306   2.416  -0.679  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.772  -0.140   1.249  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.777  -0.485  -0.558  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.126  -2.601   0.229  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.078  -1.883   1.574  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   12
CONECT    8    9   10
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   13
END
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SMILES for HMDB0031181 (Homodihydrojasmone)

CCCCCCC1=C(C)CCC1=O
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INCHI for HMDB0031181 (Homodihydrojasmone)

InChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hexyl-3-methyl-cyclopent-2-en-1-oneHMDB
Chemical FormulaC12H20O
Average Molecular Weight180.2866
Monoisotopic Molecular Weight180.151415262
IUPAC Name2-hexyl-3-methylcyclopent-2-en-1-one
Traditional Name2-hexyl-3-methylcyclopent-2-en-1-one
CAS Registry Number4868-24-0
SMILES
CCCCCCC1=C(C)CCC1=O
InChI Identifier
InChI=1S/C12H20O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h3-9H2,1-2H3
InChI KeyJAPZZAUIIPKQJW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.85ALOGPS
logP3.9ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.38 m³·mol⁻¹ChemAxon
Polarizability22.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.41231661259
DarkChem[M-H]-141.48831661259
DeepCCS[M+H]+150.65130932474
DeepCCS[M-H]-146.6330932474
DeepCCS[M-2H]-184.18330932474
DeepCCS[M+Na]+159.65830932474
AllCCS[M+H]+144.432859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-151.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HomodihydrojasmoneCCCCCCC1=C(C)CCC1=O2015.5Standard polar33892256
HomodihydrojasmoneCCCCCCC1=C(C)CCC1=O1487.3Standard non polar33892256
HomodihydrojasmoneCCCCCCC1=C(C)CCC1=O1468.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Homodihydrojasmone,1TMS,isomer #1CCCCCCC1=C(C)CC=C1O[Si](C)(C)C1605.4Semi standard non polar33892256
Homodihydrojasmone,1TMS,isomer #1CCCCCCC1=C(C)CC=C1O[Si](C)(C)C1626.4Standard non polar33892256
Homodihydrojasmone,1TBDMS,isomer #1CCCCCCC1=C(C)CC=C1O[Si](C)(C)C(C)(C)C1819.2Semi standard non polar33892256
Homodihydrojasmone,1TBDMS,isomer #1CCCCCCC1=C(C)CC=C1O[Si](C)(C)C(C)(C)C1772.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Homodihydrojasmone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar3-9600000000-7ac8f851a9a849ac80042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Homodihydrojasmone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 10V, Positive-QTOFsplash10-001i-1900000000-f440db2d3e55b391cad52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 20V, Positive-QTOFsplash10-0f8l-9800000000-f0d9d00ca7a1f15cb1652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 40V, Positive-QTOFsplash10-0k96-9100000000-5414b2695b3b47bd7b312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 10V, Negative-QTOFsplash10-004i-0900000000-0bb4b44032a0312ed6232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 20V, Negative-QTOFsplash10-004i-0900000000-518da39fb147d492ef112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 40V, Negative-QTOFsplash10-0007-8900000000-0ae6defc01c7a2835f262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 10V, Positive-QTOFsplash10-06rx-9600000000-358e8be2b59de3fb19d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 20V, Positive-QTOFsplash10-0a4l-9300000000-f4510529dea82f2514962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 40V, Positive-QTOFsplash10-0536-9100000000-d4b79bdf79a5e475fbec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 10V, Negative-QTOFsplash10-004i-0900000000-ae57437279a35c02e8672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 20V, Negative-QTOFsplash10-004i-0900000000-6f3ca45a3bd72d8e1fa02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Homodihydrojasmone 40V, Negative-QTOFsplash10-0aor-3900000000-a7875452e33bf586f2c72021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB003200
KNApSAcK IDNot Available
Chemspider ID9312845
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11137732
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .