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Showing metabocard for Dihydroisocarveol (HMDB0302262)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:24:45 UTC
Update Date2021-09-23 16:24:45 UTC
HMDB IDHMDB0302262
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroisocarveol
Description(-)-dihydrocarveol, also known as (1r,2r,5r)-5-isopropenyl-2-methylcyclohexanol or (1r,2r,4r)-P-menth-8-en-2-ol, 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, (-)-dihydrocarveol is considered to be an isoprenoid lipid molecule (-)-dihydrocarveol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (-)-dihydrocarveol can be found in fats and oils and herbs and spices, which makes (-)-dihydrocarveol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302262 (Dihydroisocarveol)


  Mrv0541 02241217442D          

 11 11  0  0  1  0            999 V2000
    0.2598    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9743    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6887    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    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  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302262 (Dihydroisocarveol)

HMDB0302262
     RDKit          3D
Dihydroisocarveol
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9619    1.6097    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.5300   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.7907   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    0.6215   -0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1621   -0.1765    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.2055    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.4372    0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0714    0.5084   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -0.8025   -1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5786   -2.1319   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.1671   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.5388    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    2.5609    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.4311    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.3053   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.6555   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.6744    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.1830    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.2507    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.0703    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.3190    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -1.3337    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.0143   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.3503   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.8921    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -0.8051   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.6653   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    1.0305   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.3207   -1.9919 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  1  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
  9 26  1  6
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0302262 (Dihydroisocarveol)


  Mrv0541 02241217442D          

 11 11  0  0  1  0            999 V2000
    0.2598    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9743    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6887    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3875    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  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302262

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1

> <INCHI_KEY>
KRCZYMFUWVJCLI-OPRDCNLKSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99882465297455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.316627336

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.994600424312566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.051561774405684

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.22279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-dihydrocarveol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302262 (Dihydroisocarveol)

HMDB0302262
     RDKit          3D
Dihydroisocarveol
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9619    1.6097    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.5300   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.7907   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    0.6215   -0.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1621   -0.1765    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    0.2055    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.4372    0.0204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0714    0.5084   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -0.8025   -1.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5786   -2.1319   -0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.1671   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.5388    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    2.5609    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.4311    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.3053   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.6555   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.6744    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.1830    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.2507    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.0703    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.3190    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -1.3337    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.0143   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.3503   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.8921    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -0.8051   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -2.6653   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    1.0305   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.3207   -1.9919 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  1  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
  9 26  1  6
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0302262 (Dihydroisocarveol)

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       0.485   4.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.485   2.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.849   2.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.849   0.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.485  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.819   0.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.819   2.030   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.152   2.800   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.485  -1.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.849  -2.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.819  -2.590   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 HMDB0302262 (Dihydroisocarveol)

COMPND    HMDB0302262
HETATM    1  C1  UNL     1       2.962   1.610   0.091  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.221   0.530  -0.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.889  -0.791  -0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.739   0.622  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.162  -0.177   1.144  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.314   0.205   1.206  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.981  -0.437   0.020  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.071   0.508  -0.499  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.041  -0.803  -1.080  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.579  -2.132  -0.959  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.078   0.167  -1.283  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.030   1.539   0.061  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.487   2.561   0.249  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.785  -1.431   0.633  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.496  -1.305  -1.182  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.969  -0.655  -0.434  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.440   1.674   0.163  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.604   0.183   2.105  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.310  -1.251   1.037  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.766  -0.070   2.169  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.360   1.319   1.029  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.526  -1.334   0.386  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.793  -0.014  -1.140  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.597   1.350  -1.044  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.637   0.892   0.399  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.643  -0.805  -2.036  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.330  -2.665  -0.546  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.339   1.030  -1.879  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.805  -0.321  -1.992  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   11   26
CONECT   10   27
CONECT   11   28   29
END
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SMILES for HMDB0302262 (Dihydroisocarveol)

C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C
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INCHI for HMDB0302262 (Dihydroisocarveol)

InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,2R,4R)-DihydrocarveolChEBI
(1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanolChEBI
(-)-DihydrocarveolKEGG
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
Traditional Name(-)-dihydrocarveol
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C
InChI Identifier
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
InChI KeyKRCZYMFUWVJCLI-OPRDCNLKSA-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
  • Cyclohexanol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
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
logP2.7ALOGPS
logP2.32ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)18.99ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability19 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]+135.01132859911
AllCCS[M+H-H2O]+130.59932859911
AllCCS[M+Na]+140.3132859911
AllCCS[M+NH4]+139.12432859911
AllCCS[M-H]-138.59732859911
AllCCS[M+Na-2H]-140.21432859911
AllCCS[M+HCOO]-142.06232859911
DeepCCS[M+H]+139.69730932474
DeepCCS[M-H]-137.30230932474
DeepCCS[M-2H]-171.00430932474
DeepCCS[M+Na]+145.66830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.8765 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1951.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid406.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid513.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid615.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid966.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid388.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1234.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate358.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA428.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water33.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 10V, Positive-QTOFsplash10-052r-1900000000-426222b005de9ed263f72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 20V, Positive-QTOFsplash10-052r-7900000000-92669f5cd45165c58a8a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 40V, Positive-QTOFsplash10-0api-9100000000-a02a955b5b196ac361c32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 10V, Negative-QTOFsplash10-0udi-0900000000-a7c7b44c65ac0d9983a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 20V, Negative-QTOFsplash10-0udi-0900000000-08b2ced2412775e44ff32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 40V, Negative-QTOFsplash10-0f79-8900000000-ef61141645310f0e0a802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 10V, Positive-QTOFsplash10-0532-9400000000-959ea8fcd37ca9a711e52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 20V, Positive-QTOFsplash10-00l5-9100000000-66dc6c3c3f3184c185af2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 40V, Positive-QTOFsplash10-00kf-9000000000-09a8ec5e3424e50d627f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 10V, Negative-QTOFsplash10-0udr-0900000000-6cb010728dc534ba406c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 20V, Negative-QTOFsplash10-0udi-0900000000-318736dc4101f232fc4c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroisocarveol 40V, Negative-QTOFsplash10-0udi-2900000000-9492df1cf757255271902021-10-21Wishart 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 IDFDB003930
KNApSAcK IDC00052451
Chemspider ID391435
KEGG Compound IDC11396
BioCyc IDCPD-10027
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443163
PDB IDNot Available
ChEBI ID149
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available