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Showing metabocard for cis-Dihydrocarvone (HMDB0303216)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:15:50 UTC
Update Date2021-09-24 00:15:50 UTC
HMDB IDHMDB0303216
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Dihydrocarvone
DescriptionCis-dihydrocarvone, also known as (2r,5s)-2-methyl-5-isopropenylcyclohexanone or (1r,4s)-menth-8-en-2-one, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, cis-dihydrocarvone is considered to be an isoprenoid lipid molecule. Cis-dihydrocarvone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-dihydrocarvone is a herbal and warm tasting compound and can be found in a number of food items such as dill, spearmint, wild celery, and common oregano, which makes cis-dihydrocarvone a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303216 (cis-Dihydrocarvone)


  Mrv0541 02241220562D          

 11 11  0  0  1  0            999 V2000
    0.4546    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2598    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0303216 (cis-Dihydrocarvone)

HMDB0303216
     RDKit          3D
cis-Dihydrocarvone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.4185    0.2901   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.0010   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.1799    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.4964    0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0619   -0.6429   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.1709   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.1357    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2615    0.5073   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.8793    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.0624    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    0.4359    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6520   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.1664   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.1112    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6506    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.1484    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -1.4991    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.3492   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.3558   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0773    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.4709   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.6067    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.1586   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.2878   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    1.6224   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    1.3052    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.0638    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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3D SDF for HMDB0303216 (cis-Dihydrocarvone)


  Mrv0541 02241220562D          

 11 11  0  0  1  0            999 V2000
    0.4546    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2598    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303216

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC[C@@H](CC1=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1

> <INCHI_KEY>
AZOCECCLWFDTAP-BDAKNGLRSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904688446003654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7021415896666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417010667910883

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.2976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-isodihydrocarvone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303216 (cis-Dihydrocarvone)

HMDB0303216
     RDKit          3D
cis-Dihydrocarvone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.4185    0.2901   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.0010   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.1799    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.4964    0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0619   -0.6429   -0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.1709   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.1357    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2615    0.5073   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.8793    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.0624    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    0.4359    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6520   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.1664   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    0.1112    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6506    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.1484    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -1.4991    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.3492   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.3558   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.0773    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.4709   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253   -0.6067    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.1586   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    0.2878   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    1.6224   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    1.3052    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.0638    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0303216 (cis-Dihydrocarvone)

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       0.849   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.849   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.485   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.485   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.849  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.182   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.182   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.516   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.849  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.182  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.485  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303216 (cis-Dihydrocarvone)

COMPND    HMDB0303216
HETATM    1  C1  UNL     1      -2.419   0.290  -1.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.148   0.001  -0.055  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.203   0.180   0.970  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.787  -0.496   0.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.062  -0.643  -0.945  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.438  -1.171  -0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.154  -0.136   0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.262   0.507  -0.539  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.170   0.879   0.718  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.401   2.062   0.627  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.127   0.436   1.275  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.411   0.652  -1.560  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.669   0.166  -2.064  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.184   0.111   0.485  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.181  -0.651   1.732  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.137   1.148   1.487  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.834  -1.499   0.769  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.370  -1.349  -1.657  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.241   0.356  -1.385  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.223  -2.077   0.094  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.031  -1.471  -1.423  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.625  -0.607   1.196  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.255   0.159  -0.189  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.059   0.288  -1.596  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.233   1.622  -0.426  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.772   1.305   1.522  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.090  -0.064   2.243  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   10   11
CONECT   11   26   27
END
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SMILES for HMDB0303216 (cis-Dihydrocarvone)

C[C@@H]1CC[C@@H](CC1=O)C(C)=C
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INCHI for HMDB0303216 (cis-Dihydrocarvone)

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,4S)-Iso-dihydrocarvoneChEBI
(1R,4S)-IsodihydrocarvoneChEBI
(2R,5S)-2-Methyl-5-isopropenylcyclohexanoneChEBI
(2R,5S)-5-Isopropenyl-2-methylcyclohexanoneChEBI
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
Traditional Name(-)-isodihydrocarvone
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@@H](CC1=O)C(C)=C
InChI Identifier
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1
InChI KeyAZOCECCLWFDTAP-BDAKNGLRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
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
logP2.39ALOGPS
logP2.7ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.3 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.69232859911
AllCCS[M+H-H2O]+128.23132859911
AllCCS[M+Na]+138.05232859911
AllCCS[M+NH4]+136.85232859911
AllCCS[M-H]-137.0532859911
AllCCS[M+Na-2H]-138.59332859911
AllCCS[M+HCOO]-140.35832859911
DeepCCS[M+H]+142.39330932474
DeepCCS[M-H]-139.99730932474
DeepCCS[M-2H]-174.12130932474
DeepCCS[M+Na]+148.7830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-Dihydrocarvone,1TMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C)C11368.3Semi standard non polar33892256
cis-Dihydrocarvone,1TMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C)C11353.2Standard non polar33892256
cis-Dihydrocarvone,1TMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C)C11576.7Standard polar33892256
cis-Dihydrocarvone,1TMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C)[C@H](C)CC11305.4Semi standard non polar33892256
cis-Dihydrocarvone,1TMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C)[C@H](C)CC11353.4Standard non polar33892256
cis-Dihydrocarvone,1TMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C)[C@H](C)CC11591.2Standard polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C(C)(C)C)C11603.3Semi standard non polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C(C)(C)C)C11528.8Standard non polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #1C=C(C)[C@H]1CCC(C)=C(O[Si](C)(C)C(C)(C)C)C11741.4Standard polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC11540.5Semi standard non polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC11504.4Standard non polar33892256
cis-Dihydrocarvone,1TBDMS,isomer #2C=C(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H](C)CC11747.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 10V, Positive-QTOFsplash10-0udi-0900000000-aac90d2e594a64ffc23b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 20V, Positive-QTOFsplash10-0zfr-9600000000-07ad24338c7e47056fd32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 40V, Positive-QTOFsplash10-0le9-9000000000-a10b5ec9782fd22e6d6a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 10V, Negative-QTOFsplash10-0udi-0900000000-9820037a1b10b33bdc1f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 20V, Negative-QTOFsplash10-0udi-0900000000-ab126e3fddd65ad137c42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 40V, Negative-QTOFsplash10-05mx-9500000000-380342ffa7a1fd0a21342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 10V, Positive-QTOFsplash10-0gws-7900000000-b08efab8959a09a262162021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 20V, Positive-QTOFsplash10-000x-9200000000-13ccbe770389182b9c062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 40V, Positive-QTOFsplash10-0006-9000000000-4b6afc70d0efd7f97f152021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 20V, Negative-QTOFsplash10-0udi-1900000000-6d20364e296745592a692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Dihydrocarvone 40V, Negative-QTOFsplash10-00kn-6900000000-23186e60d8ffad6745272021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB009286
KNApSAcK IDNot Available
Chemspider ID391453
KEGG Compound IDC11412
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443181
PDB IDNot Available
ChEBI ID155
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