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Showing metabocard for cis-2,8-Menthadien-2-ol (HMDB0302874)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:21:38 UTC
Update Date2021-09-23 21:21:39 UTC
HMDB IDHMDB0302874
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-2,8-Menthadien-2-ol
DescriptionCis-2,8-menthadien-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. Cis-2,8-menthadien-2-ol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-2,8-menthadien-2-ol can be found in pepper (spice), which makes cis-2,8-menthadien-2-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302874 (cis-2,8-Menthadien-2-ol)


  Mrv0541 02241212472D          

 11 11  0  0  0  0            999 V2000
    1.6849    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302874 (cis-2,8-Menthadien-2-ol)

HMDB0302874
     RDKit          3D
cis-2,8-Menthadien-2-ol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.9884    1.0448    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.0632    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.2838   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.1796    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.6640   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3485   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.8813   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    0.5260   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.0114    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.7220    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.0806    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.0941   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.9215    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.3275   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.1407    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -1.2305   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9277    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -1.3173   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.8368   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    1.5289   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.8410    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.1890   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.8995    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.5051    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.2741    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.4203    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.8906    0.1542 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 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  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0302874 (cis-2,8-Menthadien-2-ol)


  Mrv0541 02241212472D          

 11 11  0  0  0  0            999 V2000
    1.6849    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302874

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C=C1O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8-9,11H,1,4-5H2,2-3H3

> <INCHI_KEY>
HAFJUULUJCSUEI-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.141734021127917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-3-(prop-1-en-2-yl)cyclohex-1-en-1-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.5146698473333333

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592601451796455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726596124984231

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.7162

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-3-(prop-1-en-2-yl)cyclohex-1-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302874 (cis-2,8-Menthadien-2-ol)

HMDB0302874
     RDKit          3D
cis-2,8-Menthadien-2-ol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.9884    1.0448    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -0.0632    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.2838   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.1796    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.6640   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.3485   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.8813   -2.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    0.5260   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -0.0114    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.7220    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.0806    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    1.0941   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.9215    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.3275   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -2.1407    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -1.2305   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.9277    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -1.3173   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.8368   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    1.5289   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.8410    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -0.1890   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.8995    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.5051    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.2741    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.4203    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.8906    0.1542 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 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  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0302874 (cis-2,8-Menthadien-2-ol)

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       3.145   1.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.479   0.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.479  -0.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.145  -1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.811  -0.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.811   0.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.145   3.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.145  -2.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.811  -3.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.479  -3.685   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.812   1.705   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302874 (cis-2,8-Menthadien-2-ol)

COMPND    HMDB0302874
HETATM    1  C1  UNL     1       2.988   1.045   0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.283  -0.063   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.958  -1.284  -0.490  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.851  -0.180   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.069  -0.664  -0.774  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.191  -0.349  -0.975  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.829  -0.881  -2.118  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.911   0.526  -0.045  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.328  -0.011   0.155  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.201   0.722   1.261  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.247   1.081   0.893  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.033   1.094  -0.083  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.492   1.921   0.555  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.684  -1.327  -1.584  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.590  -2.141   0.077  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.061  -1.230  -0.398  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.798  -0.928   1.221  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.576  -1.317  -1.485  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.188  -1.837  -1.987  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.047   1.529  -0.526  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.896   0.841   0.619  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.720  -0.189  -0.878  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.355  -0.899   0.793  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.679   1.505   1.850  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.205  -0.274   1.786  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.707   1.420   1.852  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.213   1.891   0.154  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    6   18
CONECT    6    7    8
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for HMDB0302874 (cis-2,8-Menthadien-2-ol)

CC1CCC(C=C1O)C(C)=C
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INCHI for HMDB0302874 (cis-2,8-Menthadien-2-ol)

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8-9,11H,1,4-5H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name6-methyl-3-(prop-1-en-2-yl)cyclohex-1-en-1-ol
Traditional Name6-methyl-3-(prop-1-en-2-yl)cyclohex-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CC1CCC(C=C1O)C(C)=C
InChI Identifier
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8-9,11H,1,4-5H2,2-3H3
InChI KeyHAFJUULUJCSUEI-UHFFFAOYSA-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
  • Enol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.04ALOGPS
logP2.51ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)10.59ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.72 m³·mol⁻¹ChemAxon
Polarizability18.14 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]+132.45832859911
AllCCS[M+H-H2O]+127.95932859911
AllCCS[M+Na]+137.86332859911
AllCCS[M+NH4]+136.65332859911
AllCCS[M-H]-136.18732859911
AllCCS[M+Na-2H]-137.71532859911
AllCCS[M+HCOO]-139.46332859911
DeepCCS[M+H]+136.28930932474
DeepCCS[M-H]-132.64330932474
DeepCCS[M-2H]-170.22830932474
DeepCCS[M+Na]+145.4430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.1787 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2038.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid461.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid173.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid267.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid157.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid617.3 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 Acid579.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)113.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1113.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid401.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1282.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid348.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate440.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA523.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 10V, Positive-QTOFsplash10-0udi-2900000000-445a5dca4676c177821a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 20V, Positive-QTOFsplash10-0udi-9600000000-1ba98326b26662e2044b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 40V, Positive-QTOFsplash10-0pbc-9000000000-e865ffba391be0d50fe62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 10V, Negative-QTOFsplash10-0udi-0900000000-e37ea6520cbd1d98a2242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 20V, Negative-QTOFsplash10-0udi-0900000000-cb0e1f839771cb88a00a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 40V, Negative-QTOFsplash10-0a4r-9800000000-cf4b952435f64c6ad04c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 10V, Positive-QTOFsplash10-0w30-6900000000-22211bbc48fb05ff236f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 20V, Positive-QTOFsplash10-017l-9200000000-6c88b9b55617e1adb5042021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 40V, Positive-QTOFsplash10-00kf-9000000000-1b0bd87ddb8c319b3d802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 20V, Negative-QTOFsplash10-0udi-3900000000-0c367c0b0543e9520d302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2,8-Menthadien-2-ol 40V, Negative-QTOFsplash10-000g-8900000000-b5df80621241bad877fb2021-10-21Wishart 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 IDFDB006621
KNApSAcK IDNot Available
Chemspider ID59696405
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69528770
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 ReferencesNot Available