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Showing metabocard for p-Menth-trans-2,8-dien-1-ol (HMDB0302760)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:28:44 UTC
Update Date2021-09-23 20:28:45 UTC
HMDB IDHMDB0302760
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Menth-trans-2,8-dien-1-ol
DescriptionP-mentha-2,8-dien-1-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. P-mentha-2,8-dien-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-mentha-2,8-dien-1-ol can be found in a number of food items such as caraway, pepper (spice), lemon, and wild celery, which makes P-mentha-2,8-dien-1-ol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)


  Mrv0541 02241212462D          

 11 11  0  0  0  0            999 V2000
   -0.0294    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    3.1762    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)

HMDB0302760
     RDKit          3D
p-Menth-trans-2,8-dien-1-ol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6467   -1.4160    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.2599   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.9045   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.0771   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.3015   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.3241   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.1110    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.1599   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.0254    1.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.0941   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    1.0099    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.2330    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -1.5212    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.4881   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.5909    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.4715   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.3423   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.2614   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -2.2786   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.8377    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.5500   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.8413   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.9158    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    2.0387   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.0638   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.6261    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.9697    0.1894 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
  7  8  1  0
  7  9  1  0
  7 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
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 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
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3D SDF for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)


  Mrv0541 02241212462D          

 11 11  0  0  0  0            999 V2000
   -0.0294    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    3.1762    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302760

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC(C)(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3

> <INCHI_KEY>
MKPMHJQMNACGDI-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13031381217676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.026216981333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.247779344243927

> <JCHEM_PKA_STRONGEST_BASIC>
-1.378221314827706

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.352

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)

HMDB0302760
     RDKit          3D
p-Menth-trans-2,8-dien-1-ol
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.6467   -1.4160    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.2599   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.9045   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.0771   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -1.3015   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.3241   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.1110    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.1599   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.0254    1.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    1.0941   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    1.0099    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.2330    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -1.5212    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.4881   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.5909    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.4715   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.3423   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.2614   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -2.2786   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.8377    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.5500   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.8413   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.9158    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    2.0387   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    1.0638   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.6261    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.9697    0.1894 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
  7  8  1  0
  7  9  1  0
  7 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
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 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
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PDB for HMDB0302760 (p-Menth-trans-2,8-dien-1-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      -0.055   4.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.279   4.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.279   2.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.055   1.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389   2.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389   4.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055   0.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.279  -0.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.034   5.929   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.144   5.929   0.000  0.00  0.00           C+0
CONECT    1    2    6   10   11                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)

COMPND    HMDB0302760
HETATM    1  C1  UNL     1       2.647  -1.416   0.489  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.278  -0.260  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.228   0.905  -0.069  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.913  -0.077  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.083  -1.302  -0.551  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.200  -1.324  -0.210  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.952  -0.111   0.224  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.385  -0.160  -0.190  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.875  -0.025   1.612  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.212   1.094  -0.346  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.185   1.010   0.226  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.959  -2.233   0.522  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.656  -1.521   0.865  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.037   1.488  -1.003  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.043   1.591   0.777  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.250   0.471  -0.070  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.986   0.342  -1.598  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.536  -2.261  -0.867  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.722  -2.279  -0.250  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.919  -0.838   0.511  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.525  -0.550  -1.220  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.829   0.841  -0.093  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.156   0.916   1.844  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.698   2.039  -0.071  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.156   1.064  -1.450  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.106   0.626   1.282  1.00  0.00           H  
HETATM   27  H16 UNL     1       0.722   1.970   0.189  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   19
CONECT    7    8    9   10
CONECT    8   20   21   22
CONECT    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)

CC(=C)C1CCC(C)(O)C=C1
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INCHI for HMDB0302760 (p-Menth-trans-2,8-dien-1-ol)

InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
Traditional Name1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC(C)(O)C=C1
InChI Identifier
InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3
InChI KeyMKPMHJQMNACGDI-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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP2.58ALOGPS
logP2.03ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.35 m³·mol⁻¹ChemAxon
Polarizability18.13 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]+131.89932859911
AllCCS[M+H-H2O]+127.38632859911
AllCCS[M+Na]+137.32332859911
AllCCS[M+NH4]+136.10832859911
AllCCS[M-H]-135.7432859911
AllCCS[M+Na-2H]-137.26832859911
AllCCS[M+HCOO]-139.01632859911
DeepCCS[M+H]+137.47130932474
DeepCCS[M-H]-133.64330932474
DeepCCS[M-2H]-171.3530932474
DeepCCS[M+Na]+146.88830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.287 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1772.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid295.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid134.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid387.6 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 Acid381.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)77.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid909.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid301.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid831.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid273.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate369.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA394.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Positive-QTOFsplash10-0f79-0900000000-6e5429b970b50045594f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Positive-QTOFsplash10-0f79-5900000000-73d286d3392ad6eec0102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Positive-QTOFsplash10-0gb9-9200000000-55c6fe5f6141ae3698402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Negative-QTOFsplash10-0udi-0900000000-a931fddf6f76ffb52f182016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Negative-QTOFsplash10-0udi-0900000000-e7155fded3abd51b6ea02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Negative-QTOFsplash10-0k9l-5900000000-f8457f95373cdd01f3e02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Positive-QTOFsplash10-000m-8900000000-ca2176873451eccadaa12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Positive-QTOFsplash10-002f-9000000000-08f9899643afc6dea2d52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Positive-QTOFsplash10-0fvi-9000000000-dd4d2e99b68d0c5cb5a62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 20V, Negative-QTOFsplash10-0ue9-1900000000-70633168765f61f178b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Menth-trans-2,8-dien-1-ol 40V, Negative-QTOFsplash10-014i-9300000000-51890339d15dded3c59d2021-10-21Wishart 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 IDFDB006121
KNApSAcK IDNot Available
Chemspider ID137093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155626
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