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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:27 UTC

Update Date

2023-02-21 17:21:33 UTC

HMDB ID

HMDB0032050

Secondary Accession Numbers

HMDB32050

Metabolite Identification

Common Name

alpha-Terpineol formate

Description

alpha-Terpineol formate, also known as a-terpineol formic acid, 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. Based on a literature review a significant number of articles have been published on alpha-Terpineol formate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032050
     RDKit          3D
alpha-Terpineol formate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0383    0.0730   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.0425   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.9694   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.9246   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.2967   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.0292    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.2207    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.5478   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.9162    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.4586    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    1.1442    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.9469    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -1.3170    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.0713    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.1334   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.6618    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.9026   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.0420   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.8574   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.0414   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.5073    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -0.9869    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0734   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.4209   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0667   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    1.5925   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    2.1372    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.1969    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.8040    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.7867   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -2.0045    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0032050
     RDKit          3D
alpha-Terpineol formate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0383    0.0730   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.0425   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.9694   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.9246   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.2967   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.0292    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.2207    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.5478   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.9162    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.4586    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    1.1442    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.9469    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -1.3170    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.0713    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.1334   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.6618    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.9026   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.0420   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.8574   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.0414   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.5073    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -0.9869    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0734   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.4209   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0667   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    1.5925   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    2.1372    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.1969    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.8040    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.7867   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -2.0045    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   12   13                                                       
CONECT    9    1    4    5                                                  
CONECT   10    6    7   11                                                  
CONECT   11    2    3   10   13                                             
CONECT   12    8                                                            
CONECT   13    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0032050
HETATM    1  C1  UNL     1       4.038   0.073  -0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.588  -0.042  -0.287  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.884   0.969  -0.736  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.421   0.925  -0.977  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.249  -0.297  -0.452  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.655   0.029   0.058  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.327  -1.221   0.590  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.441   0.548  -1.093  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.504   0.916   1.126  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.533   1.459   1.868  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.696   1.144   1.579  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.562  -0.947   0.643  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.909  -1.317   0.006  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.364   1.071   0.276  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.582  -0.133  -1.034  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.414  -0.662   0.695  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.396   1.903  -0.948  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.252   1.042  -2.085  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.004   1.857  -0.511  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.306  -1.041  -1.287  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.945  -1.507   1.599  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.415  -0.987   0.658  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.226  -2.073  -0.141  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.538   0.421  -0.996  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.159  -0.067  -1.994  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.155   1.592  -1.354  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.248   2.137   2.671  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.793  -0.197   1.447  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.063  -1.804   1.090  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.649  -1.787  -0.979  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.485  -2.005   0.641  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5   18   19
CONECT    5    6   12   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10
CONECT   10   11   11   27
CONECT   12   13   28   29
CONECT   13   30   31
END

HMDB0032050
     RDKit          3D
alpha-Terpineol formate
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0383    0.0730   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.0425   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    0.9694   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.9246   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.2967   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.0292    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.2207    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.5478   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.9162    1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.4586    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    1.1442    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.9469    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -1.3170    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    1.0713    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.1334   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -0.6618    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.9026   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.0420   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.8574   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -1.0414   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -1.5073    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -0.9869    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0734   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.4209   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.0667   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    1.5925   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    2.1372    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.1969    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -1.8040    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492   -1.7867   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -2.0045    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Terpineol formate	Generator
a-Terpineol formic acid	Generator
alpha-Terpineol formic acid	Generator
Α-terpineol formate	Generator
Α-terpineol formic acid	Generator
3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, formate	HMDB
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl formate	HMDB
FEMA 3052	HMDB
P-1-Menthen-8-yl formate	HMDB
P-Menth-1-en-8-ol, formate	HMDB
P-Menth-1-en-8-ol, formate (mixed isomers)	HMDB
P-Menth-1-en-8-yl formate	HMDB
P-Menth-1-en-8-yl-formate	HMDB
Terpinyl formate	HMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl formic acid	Generator
a-Terpinyl formate	Generator
a-Terpinyl formic acid	Generator
alpha-Terpinyl formic acid	Generator
Α-terpinyl formate	Generator
Α-terpinyl formic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate

Traditional Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate

CAS Registry Number

2153-26-6

SMILES

CC1=CCC(CC1)C(C)(C)OC=O

InChI Identifier

InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3

InChI Key

IPYLQIQMGUZFCK-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032050)

Source

Endogenous

Endogenous (HMDB: HMDB0032050)

Plant

Plant (HMDB: HMDB0032050)

Animal

Animal (HMDB: HMDB0032050)

Exogenous

Food

Food (HMDB: HMDB0032050)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Spice

Cardamom (FooDB: FOOD00074)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032050)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032050)

Cellular process

Cell signaling (HMDB: HMDB0032050)

Biochemical process

Lipid transport (HMDB: HMDB0032050)

Role

Biological role

Energy storage (HMDB: HMDB0032050)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032050)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032050)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	213.00 to 225.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.313 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	3.56	ALOGPS
logP	2.57	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.12 m³·mol⁻¹	ChemAxon
Polarizability	21.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.429	31661259
DarkChem	[M-H]-	138.285	31661259
DeepCCS	[M+H]+	141.546	30932474
DeepCCS	[M-H]-	138.155	30932474
DeepCCS	[M-2H]-	175.116	30932474
DeepCCS	[M+Na]+	150.654	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.5	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	145.9	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Terpineol formate	CC1=CCC(CC1)C(C)(C)OC=O	1646.7	Standard polar	33892256
alpha-Terpineol formate	CC1=CCC(CC1)C(C)(C)OC=O	1291.3	Standard non polar	33892256
alpha-Terpineol formate	CC1=CCC(CC1)C(C)(C)OC=O	1287.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - alpha-Terpineol formate EI-B (Non-derivatized)	splash10-006x-9400000000-f0824f09ac00bfb006c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha-Terpineol formate EI-B (Non-derivatized)	splash10-006x-9400000000-f0824f09ac00bfb006c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Terpineol formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9200000000-b2843c9d638de24da1d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Terpineol formate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 10V, Positive-QTOF	splash10-001i-1900000000-4678b7e844d34555724f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 20V, Positive-QTOF	splash10-001a-7900000000-22df00a6ee113a35a1c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 40V, Positive-QTOF	splash10-0pvi-9200000000-934f6f73f82c04abe26d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 10V, Negative-QTOF	splash10-001i-0900000000-53b944fd3af6a53957b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 20V, Negative-QTOF	splash10-001i-2900000000-e9913cef9e23541fcdf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 40V, Negative-QTOF	splash10-0006-9500000000-828d06330a57a0b2b3e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 10V, Positive-QTOF	splash10-00kv-9800000000-f035bddd149345d6157e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 20V, Positive-QTOF	splash10-00kp-9400000000-db0830bd94da453f1f74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 40V, Positive-QTOF	splash10-00kf-9000000000-1c384c6e29cabb29a470	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 10V, Negative-QTOF	splash10-000i-0900000000-a013b4ae27f975ab5621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 20V, Negative-QTOF	splash10-001i-1900000000-854ebcbcd60f77873061	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Terpineol formate 40V, Negative-QTOF	splash10-0zfu-9800000000-901c9be7f6b9245f2af2	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008755

KNApSAcK ID

Not Available

Chemspider ID

15677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16537

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1034851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Terpineol formate (HMDB0032050)

MOL for HMDB0032050 (alpha-Terpineol formate)

3D MOL for HMDB0032050 (alpha-Terpineol formate)

3D SDF for HMDB0032050 (alpha-Terpineol formate)

3D-SDF for HMDB0032050 (alpha-Terpineol formate)

PDB for HMDB0032050 (alpha-Terpineol formate)

3D PDB for HMDB0032050 (alpha-Terpineol formate)

SMILES for HMDB0032050 (alpha-Terpineol formate)

INCHI for HMDB0032050 (alpha-Terpineol formate)

Structure for HMDB0032050 (alpha-Terpineol formate)

3D Structure for HMDB0032050 (alpha-Terpineol formate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra