MiMeDB: Showing metabocard for Terpin (MMDBc0033715)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:10 UTC

Update Date

2024-09-29 14:55:52 UTC

Metabolite ID

MMDBc0033715

Metabolite Identification

Common Name

Terpin

Description

cis-p-Menthane-1,8-diol is found in herbs and spices. cis-p-Menthane-1,8-diol is isolated from fruits of California peppertree (Schinus molle

Structure

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

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  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  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   3.490   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    1    2    8   11                                             
CONECT   10    3    6    7   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0035595
HETATM    1  C1  UNL     1       3.613   0.257   0.046  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.124   0.385  -0.276  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.903   1.211  -1.351  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.557  -0.992  -0.654  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.110  -0.690  -1.070  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.635  -0.411   0.205  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.109  -0.194  -0.022  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.422   0.953  -0.924  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.763  -1.450  -0.604  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.743   0.034   1.199  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.054   0.755   0.922  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.427   0.794   0.979  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.227   0.247  -0.884  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.919   1.160   0.616  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.806  -0.618   0.678  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.847   2.158  -1.158  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.552  -1.651   0.231  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.081  -1.395  -1.523  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.112   0.200  -1.751  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.299  -1.521  -1.646  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.544  -1.327   0.837  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.494   1.886  -0.299  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.690   1.153  -1.705  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.403   0.735  -1.422  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.426  -1.620  -1.647  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.863  -1.278  -0.558  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.563  -2.330   0.051  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.943  -0.844   1.643  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.431   0.711   1.986  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.419   1.714   0.509  1.00  0.00           H  
HETATM   31  H19 UNL     1       1.741   1.834   1.222  1.00  0.00           H  
HETATM   32  H20 UNL     1       1.785   0.136   1.797  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   12
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   11   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   28
CONECT   11   12   29   30
CONECT   12   31   32
END

HMDB0035595
     RDKit          3D
trans-p-Menthane-1,8-diol
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6127    0.2571    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.3855   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.2112   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9919   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.6904   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.4109    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.1944   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.9532   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.4501   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0335    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.7549    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.7940    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2473   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    1.1597    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -0.6179    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.1581   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.6512    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.3954   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    0.1995   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.5207   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -1.3275    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    1.8863   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1527   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.7353   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.6201   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2783   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.3305    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.8440    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    0.7106    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.7144    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.8337    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.1363    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
M  END

Synonyms

Value	Source
Emetine hydrochloride	HMDB
trans-p-Menthan-1,8-diol	HMDB
Terpin, titanium (+4) salt	HMDB
Geranodyle	HMDB
2-(2'-Hydroxypropan-2'-yl)-5-methylcyclohexanol	HMDB
2-Hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol	HMDB
Terpin hydrate	HMDB
Para-menthane-3,8-diol	HMDB
Terpin, monohydrate(cis)-isomer	HMDB
p-Menthane-1,8-diol	HMDB
p-Menthane-3,8-diol	HMDB
Terpin	HMDB

Molecular Formula

C₁₀H₂₀O₂

Average Mass

172.2646

Monoisotopic Mass

172.146329884

IUPAC Name

4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol

Traditional Name

terpin

CAS Registry Number

80-53-5

SMILES

CC(C)(O)C1CCC(C)(O)CC1

InChI Identifier

InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

InChI Key

RBNWAMSGVWEHFP-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
Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.31 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.19	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	18.93	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.37 m³·mol⁻¹	ChemAxon
Polarizability	20.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9400000000-4d75197f266e6b0aa70f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fai-4924000000-e270e01b5a04f7ecddcb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0900000000-93128cddee10fd3151ad	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4s-3900000000-64f7c7a52948f45f06e1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ks-9500000000-ec922af015557f4afff0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-af56c59ee6ab6cb274c1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-1900000000-d2509996b39e18df6112	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-5900000000-2e927a3983b03d0fd192	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-32a821d6dcec9c6d8f8f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-a3bfb722e34b4a8b8f05	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5900000000-ae7c494305fbab8ed7d5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1900000000-3530ec21447ec3b9901e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-c8fbaad7ba0756fb340d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9000000000-40d54f5befeaf6226257	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Seed	Foeniculum vulgare	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0035595

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005516

KNApSAcK ID

C00010893

Chemspider ID

6399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6651

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 Terpin (MMDBc0033715)

MOL for #<Metabolite:0x0000559d004ab670>

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Structure for #<Metabolite:0x0000559d004ab670>

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