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Showing metabocard for (1xi,4xi,6xi)-Carvone oxide (HMDB0039382)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:48:47 UTC
Update Date2022-03-07 02:56:11 UTC
HMDB IDHMDB0039382
Secondary Accession Numbers
  • HMDB39382
Metabolite Identification
Common Name(1xi,4xi,6xi)-Carvone oxide
Description(1xi,4xi,6xi)-Carvone oxide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (1xi,4xi,6xi)-Carvone oxide has been detected, but not quantified in, herbs and spices. This could make (1XI,4XI,6XI)-carvone oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1xi,4xi,6xi)-Carvone oxide.
Structure
Data?1563863365
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)


  Mrv0541 05061311042D          

 12 13  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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

HMDB0039382
     RDKit          3D
(1xi,4xi,6xi)-Carvone oxide
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.2266   -0.3747   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.0204    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    0.8404    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.3677   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.8662   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.3632   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.4583   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.3002   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    0.5166    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -1.6828   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.9149    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.1805    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.1366   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.9805   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    1.4117    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.5935    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    0.1874    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.9945   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.3553   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.5367    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.4352    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    0.8392   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.0471    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.1475    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -2.2862    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -1.0108    1.7081 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 11  8  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)


  Mrv0541 05061311042D          

 12 13  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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039382

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC2OC2(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3

> <INCHI_KEY>
YGMNGQDLUQECTO-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.31597262662757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.8076552419999992

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.837998275660137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.28042857212882

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
45.78

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

HMDB0039382
     RDKit          3D
(1xi,4xi,6xi)-Carvone oxide
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.2266   -0.3747   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.0204    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    0.8404    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.3677   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.8662   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.3632   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    0.4583   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.3002   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    0.5166    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -1.6828   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.9149    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.1805    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.1366   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.9805   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    1.4117    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.5935    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850    0.1874    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.9945   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.3553   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    1.5367    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.4352    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    0.8392   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.0471    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.1475    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -2.2862    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -1.0108    1.7081 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 11  8  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   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       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3   10                                                            
CONECT    4    7    8                                                       
CONECT    5    7    9                                                       
CONECT    6    1    2    7                                                  
CONECT    7    4    5    6                                                  
CONECT    8    4   10   11                                                  
CONECT    9    5   10   12                                                  
CONECT   10    3    8    9   12                                             
CONECT   11    8                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

COMPND    HMDB0039382
HETATM    1  C1  UNL     1      -3.227  -0.375  -0.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.146   0.020   0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.325   0.840   1.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.804  -0.368  -0.285  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.034   0.866  -0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.268   0.363  -1.269  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.647   0.458  -2.415  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.135  -0.300  -0.257  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.383   0.517   0.058  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.230  -1.683  -0.239  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.428  -0.915   0.765  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.026  -1.181   0.707  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.233  -0.137  -0.138  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.139  -0.981  -1.349  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.274   1.412   1.435  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.514   1.593   1.525  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.285   0.187   2.368  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.924  -0.994  -1.192  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.584   1.355  -1.551  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.185   1.537   0.120  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.058   1.435   0.586  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.792   0.839  -0.940  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.112  -0.047   0.649  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.915  -1.148   1.756  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.163  -2.286   0.519  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.474  -1.011   1.708  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   12   18
CONECT    5    6   19   20
CONECT    6    7    7    8
CONECT    8    9   10   11
CONECT    9   21   22   23
CONECT   10   11
CONECT   11   12   24
CONECT   12   25   26
END
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SMILES for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

CC(=C)C1CC2OC2(C)C(=O)C1
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INCHI for HMDB0039382 ((1xi,4xi,6xi)-Carvone oxide)

InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
Traditional Name1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one
CAS Registry NumberNot Available
SMILES
CC(=C)C1CC2OC2(C)C(=O)C1
InChI Identifier
InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3
InChI KeyYGMNGQDLUQECTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Ketone
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
Water Solubility3.64 g/LALOGPS
logP1.29ALOGPS
logP1.81ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)18.84ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.78 m³·mol⁻¹ChemAxon
Polarizability18.32 ųChemAxon
Number of Rings2ChemAxon
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]+139.90431661259
DarkChem[M-H]-132.9331661259
DeepCCS[M+H]+137.7730932474
DeepCCS[M-H]-135.11530932474
DeepCCS[M-2H]-171.23530932474
DeepCCS[M+Na]+146.74330932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.732859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-139.432859911
AllCCS[M+Na-2H]-140.332859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1xi,4xi,6xi)-Carvone oxideCC(=C)C1CC2OC2(C)C(=O)C11858.1Standard polar33892256
(1xi,4xi,6xi)-Carvone oxideCC(=C)C1CC2OC2(C)C(=O)C11244.7Standard non polar33892256
(1xi,4xi,6xi)-Carvone oxideCC(=C)C1CC2OC2(C)C(=O)C11276.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1xi,4xi,6xi)-Carvone oxide,1TMS,isomer #1C=C(C)C1C=C(O[Si](C)(C)C)C2(C)OC2C11302.6Semi standard non polar33892256
(1xi,4xi,6xi)-Carvone oxide,1TMS,isomer #1C=C(C)C1C=C(O[Si](C)(C)C)C2(C)OC2C11302.7Standard non polar33892256
(1xi,4xi,6xi)-Carvone oxide,1TBDMS,isomer #1C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)OC2C11544.5Semi standard non polar33892256
(1xi,4xi,6xi)-Carvone oxide,1TBDMS,isomer #1C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)OC2C11490.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1xi,4xi,6xi)-Carvone oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lg-9100000000-bea26d8e5b06b244f8352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 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 - (1xi,4xi,6xi)-Carvone oxide 10V, Positive-QTOFsplash10-014i-0900000000-71120e48dbe5363a407a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 20V, Positive-QTOFsplash10-014i-2900000000-2f33faefdece06179bd52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 40V, Positive-QTOFsplash10-014i-9100000000-84a3284e250c6320c9e32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 10V, Negative-QTOFsplash10-014i-0900000000-ac22e22ef8494d78a90b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 20V, Negative-QTOFsplash10-014i-0900000000-6ea6bb0727d9a91fc4ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 40V, Negative-QTOFsplash10-0aou-9600000000-cc87994e6235057bfed22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 10V, Positive-QTOFsplash10-014i-1900000000-539f69d99e637521d99c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 20V, Positive-QTOFsplash10-00lr-8900000000-44c3b921531d7e632f292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 40V, Positive-QTOFsplash10-014i-9100000000-46ccebc7a4bd2478512e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 10V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 20V, Negative-QTOFsplash10-014i-0900000000-5d1ea4186d38481826d92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1xi,4xi,6xi)-Carvone oxide 40V, Negative-QTOFsplash10-00kb-4900000000-bb4ddb0323fed09c927a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB018948
KNApSAcK IDNot Available
Chemspider ID90387
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100031
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.. .