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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:38:25 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037395

Secondary Accession Numbers

HMDB37395

Metabolite Identification

Common Name

11-Copaen-4-ol

Description

11-Copaen-4-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 11-Copaen-4-ol.

Structure

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

HMDB0037395
     RDKit          3D
11-Copaen-4-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5788   -1.1907   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.6421   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7601    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.0478   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.5347   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.0792   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.1542    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.8677    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.3252    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.3994    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -1.2207    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -1.0106   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.6002   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.2592   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.0781   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5560    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -1.7033   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -1.1330   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -1.8134    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0698    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5411    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0014   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.0014   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.7354    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    3.0266    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.3894   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    2.2559   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    1.2990    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    2.7609    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.8142    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0137    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.3800    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.0372    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -2.2986    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.0779   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.1632   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.4745   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.1437   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.0134   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6263    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
M  END


  Mrv0541 02241207562D          

 16 18  0  0  0  0            999 V2000
   -0.2899   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037395

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(14)12(10)11/h10-13,16H,1,5-8H2,2-4H3

> <INCHI_KEY>
DGXZNOOUXAHVAE-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.746375380063128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-8-(prop-1-en-2-yl)tricyclo[4.4.0.0²,⁷]decan-3-ol

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8308566080000004

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5386609948838198

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.3775

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl-8-(prop-1-en-2-yl)tricyclo[4.4.0.0²,⁷]decan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037395
     RDKit          3D
11-Copaen-4-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5788   -1.1907   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.6421   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7601    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.0478   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.5347   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.0792   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.1542    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.8677    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.3252    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.3994    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -1.2207    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -1.0106   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.6002   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.2592   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.0781   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5560    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -1.7033   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -1.1330   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -1.8134    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0698    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5411    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0014   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.0014   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.7354    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    3.0266    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.3894   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    2.2559   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    1.2990    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    2.7609    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.8142    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0137    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.3800    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.0372    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -2.2986    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.0779   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.1632   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.4745   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.1437   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.0134   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6263    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
M  END

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      -0.541  -0.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   1.382   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.142  -1.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.421  -0.902   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.902  -2.586   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.744  -0.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104   1.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.782   1.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.421   0.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.661   0.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.661   1.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.142   3.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.541  -3.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.180  -1.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.864  -1.864   0.000  0.00  0.00           C+0
CONECT    1    2   10   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    5                                                            
CONECT    5    4    6    7   11                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    1    9   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12    3    9   11   13                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0037395
HETATM    1  C1  UNL     1       3.579  -1.191  -1.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.889  -0.642  -0.444  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.458  -0.760   0.919  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.617   0.048  -0.699  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.700   1.535  -0.371  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.290   2.079  -0.511  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.732   1.154   0.081  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.970   1.868   0.461  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.061   0.325   1.151  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.096  -0.399   1.953  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.038  -1.221   1.138  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.935  -1.011  -0.336  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.223  -0.600  -0.987  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.580  -2.259  -0.905  1.00  0.00           O  
HETATM   15  C14 UNL     1      -0.812  -0.078  -0.729  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.443  -0.556   0.025  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.510  -1.703  -1.310  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.202  -1.133  -2.482  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.837  -1.813   1.013  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.324  -0.070   0.976  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.665  -0.541   1.649  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.377  -0.001  -1.788  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.288   2.001  -1.207  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.153   1.735   0.598  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.263   3.027   0.099  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.057   2.389  -1.548  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.459   2.256  -0.441  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.674   1.299   1.094  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.674   2.761   1.064  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.687   0.814   1.763  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.536  -1.014   2.718  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.621   0.380   2.579  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.118  -1.037   1.416  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.877  -2.299   1.440  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.957   0.078  -1.838  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.958  -0.163  -0.311  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.734  -1.474  -1.482  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.056  -2.144  -1.720  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.701  -0.013  -1.807  1.00  0.00           H  
HETATM   40  H24 UNL     1       0.475  -1.626   0.223  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   16   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   15
CONECT    8   27   28   29
CONECT    9   10   16   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   14   15
CONECT   13   35   36   37
CONECT   14   38
CONECT   15   16   39
CONECT   16   40
END

HMDB0037395
     RDKit          3D
11-Copaen-4-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.5788   -1.1907   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.6421   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -0.7601    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    0.0478   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.5347   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.0792   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.1542    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.8677    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    0.3252    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.3994    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -1.2207    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -1.0106   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.6002   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.2592   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.0781   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -0.5560    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102   -1.7033   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -1.1330   -2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -1.8134    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0698    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.5411    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.0014   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.0014   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    1.7354    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    3.0266    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.3894   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    2.2559   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    1.2990    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    2.7609    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.8142    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.0137    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.3800    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -1.0372    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -2.2986    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.0779   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.1632   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.4745   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -2.1437   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.0134   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.6263    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 15  7  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-Copen-3-ol	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

1,3-dimethyl-8-(prop-1-en-2-yl)tricyclo[4.4.0.0²,⁷]decan-3-ol

Traditional Name

1,3-dimethyl-8-(prop-1-en-2-yl)tricyclo[4.4.0.0²,⁷]decan-3-ol

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13

InChI Identifier

InChI=1S/C15H24O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(14)12(10)11/h10-13,16H,1,5-8H2,2-4H3

InChI Key

DGXZNOOUXAHVAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037395)

Source

Endogenous

Endogenous (HMDB: HMDB0037395)

Plant

Plant (HMDB: HMDB0037395)

Animal

Animal (HMDB: HMDB0037395)

Exogenous

Food

Food (HMDB: HMDB0037395)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037395)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037395)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037395)

Lipid metabolism pathway (HMDB: HMDB0037395)

Cellular process

Cell signaling (HMDB: HMDB0037395)

Biochemical process

Lipid transport (HMDB: HMDB0037395)

Role

Biological role

Energy source (HMDB: HMDB0037395)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037395)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.83	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.38 m³·mol⁻¹	ChemAxon
Polarizability	26.75 Å³	ChemAxon
Number of Rings	3	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]+	151.802	31661259
DarkChem	[M-H]-	146.607	31661259
DeepCCS	[M-2H]-	189.905	30932474
DeepCCS	[M+Na]+	165.458	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Copaen-4-ol	CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13	2153.7	Standard polar	33892256
11-Copaen-4-ol	CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13	1598.1	Standard non polar	33892256
11-Copaen-4-ol	CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13	1601.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Copaen-4-ol,1TMS,isomer #1	C=C(C)C1CCC2(C)C3CCC(C)(O[Si](C)(C)C)C2C13	1712.2	Semi standard non polar	33892256
11-Copaen-4-ol,1TBDMS,isomer #1	C=C(C)C1CCC2(C)C3CCC(C)(O[Si](C)(C)C(C)(C)C)C2C13	2007.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Copaen-4-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nov-5940000000-036788f61ee0caed5751	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Copaen-4-ol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9270000000-f5112ee388d893a59485	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Copaen-4-ol 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 - 11-Copaen-4-ol 10V, Positive-QTOF	splash10-0uk9-0190000000-2d9c2b1854cc3c8c6e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 20V, Positive-QTOF	splash10-0uk9-0390000000-935a8d5b785feba8d268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 40V, Positive-QTOF	splash10-0f79-0940000000-8738b0e8ed97268242b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 10V, Negative-QTOF	splash10-014i-0090000000-8e0643a45acc08ed4321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 20V, Negative-QTOF	splash10-014i-0090000000-4c6aa6a9a29e56424a94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 40V, Negative-QTOF	splash10-0udi-0490000000-82b18520d28f0947523b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 10V, Positive-QTOF	splash10-0229-0690000000-7a1ad4514a2096db7494	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 20V, Positive-QTOF	splash10-0w90-0490000000-2ab709177a862936a6a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 40V, Positive-QTOF	splash10-054o-3910000000-e23fafadda75dc53b9d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 20V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Copaen-4-ol 40V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB016438

KNApSAcK ID

Not Available

Chemspider ID

35014408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14807653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 11-Copaen-4-ol (HMDB0037395)

MOL for HMDB0037395 (11-Copaen-4-ol)

3D MOL for HMDB0037395 (11-Copaen-4-ol)

3D SDF for HMDB0037395 (11-Copaen-4-ol)

3D-SDF for HMDB0037395 (11-Copaen-4-ol)

PDB for HMDB0037395 (11-Copaen-4-ol)

3D PDB for HMDB0037395 (11-Copaen-4-ol)

SMILES for HMDB0037395 (11-Copaen-4-ol)

INCHI for HMDB0037395 (11-Copaen-4-ol)

Structure for HMDB0037395 (11-Copaen-4-ol)

3D Structure for HMDB0037395 (11-Copaen-4-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra