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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:52 UTC

Update Date

2021-09-26 22:57:37 UTC

HMDB ID

HMDB0247754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

Description

4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol, also known as 4-(3-3,4-p-menthadien-(1,8)-yl)olivetol or abnormal cannabidiol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(1s,6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247754
     RDKit          3D
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.0663    1.2381    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    0.9476   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0408   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3703   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2518   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.6591   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.7879    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -4.1705    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.8015    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.4990    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.6608    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.1361    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.4757    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    2.1939    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    2.8135    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    3.8871    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.3324    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    1.2563    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.7381   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.2261   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.7330   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.7721   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.3465   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    0.4616    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.1929    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0692   -0.9441    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.9132   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -1.1941   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5873   -3.2446   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -4.8304    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5650   -1.9263    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.7608   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.7990    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1135    2.8717    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0584    0.6757   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    1.0089    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.1048   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7850   -1.2951    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.8474   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.6044   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.1344   -0.9325 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  2  0
  9 10  1  0
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 12 13  1  0
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 17 18  2  0
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 10  4  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
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  4 29  1  0
  5 30  1  0
  5 31  1  0
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  8 34  1  0
  8 35  1  0
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 10 38  1  0
 13 39  1  0
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 19 43  1  0
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 20 45  1  0
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 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv1652309112102532D          

 23 24  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247754

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(O)=CC(O)=C1C1C=C(C)CCC1C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3

> <INCHI_KEY>
YWEZXUNAYVCODW-UHFFFAOYSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.772800158992084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.325201126666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.690228497508544

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.217778525454387

> <JCHEM_PKA_STRONGEST_BASIC>
-5.666818566300653

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
98.5309

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247754
     RDKit          3D
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.0663    1.2381    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    0.9476   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0408   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3703   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2518   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.6591   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.7879    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3151    1.0089    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.1048   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.9803    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -1.2951    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.8474   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.6044   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.1344   -0.9325 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.431  -2.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14                                                            
CONECT   22   10                                                            
CONECT   23    8                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0247754
HETATM    1  C1  UNL     1      -4.066   1.238   0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.928   0.948  -0.551  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.309   2.041  -1.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.369  -0.370  -0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.393  -1.252  -1.604  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.131  -2.659  -1.101  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.546  -2.788   0.239  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.520  -4.170   0.855  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.995  -1.801   0.971  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.025  -0.499   0.272  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.369   0.661   0.800  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.764   1.136   2.061  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.841   0.476   2.697  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.128   2.194   2.649  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.924   2.814   1.988  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.602   3.887   2.516  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.308   2.332   0.742  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.679   1.256   0.128  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.258   0.738  -1.132  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.694   1.226  -1.249  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.597   0.733  -0.176  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.778  -0.772  -0.107  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.432  -1.347  -1.319  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.532   0.462   0.663  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.500   2.193   0.008  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.874   2.767  -0.629  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.120   2.657  -1.866  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.614   1.606  -2.076  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.069  -0.944   0.362  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.558  -0.913  -2.256  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.311  -1.194  -2.199  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.154  -3.157  -1.102  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.587  -3.245  -1.906  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.303  -4.830   0.425  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.525  -4.632   0.682  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.688  -4.105   1.937  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.565  -1.926   1.916  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.365  -0.761  -0.700  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.141   0.799   3.628  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.479   2.541   3.618  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.439   4.861   2.407  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.113   2.872   0.269  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.332  -0.366  -1.174  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.708   1.092  -2.001  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.780   2.275  -1.497  1.00  0.00           H  
HETATM   46  H23 UNL     1       3.058   0.676  -2.194  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.315   1.009   0.870  1.00  0.00           H  
HETATM   48  H25 UNL     1       4.636   1.105  -0.371  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.406  -0.980   0.812  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.785  -1.295   0.102  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.701  -1.847  -1.981  1.00  0.00           H  
HETATM   52  H29 UNL     1       5.075  -0.604  -1.838  1.00  0.00           H  
HETATM   53  H30 UNL     1       5.148  -2.134  -0.933  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3    4
CONECT    3   26   27   28
CONECT    4    5   10   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9    9
CONECT    8   34   35   36
CONECT    9   10   37
CONECT   10   11   38
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   49   50
CONECT   23   51   52   53
END

HMDB0247754
     RDKit          3D
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.0663    1.2381    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    0.9476   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    2.0408   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3703   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2518   -1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.6591   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.7879    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -4.1705    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.8015    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.4990    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.6608    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    1.1361    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    0.4757    2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    2.1939    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    2.8135    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    3.8871    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.3324    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    1.2563    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.7381   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    1.2261   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.7330   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -0.7721   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -1.3465   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    0.4616    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.1929    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    2.7667   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    2.6568   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.6062   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -0.9441    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.9132   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -1.1941   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -3.1565   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -3.2446   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -4.8304    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -4.6318    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -4.1046    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -1.9263    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.7608   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.7990    3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    2.5409    3.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    4.8613    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    2.8717    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.3660   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.0917   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.2747   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.6757   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    1.0089    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.1048   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.9803    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -1.2951    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.8474   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.6044   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -2.1344   -0.9325 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10  4  1  0
 18 11  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-3,4-p-Menthadien-(1,8)-yl)olivetol	HMDB
Abnormal cannabidiol	HMDB

Chemical Formula

C₂₁H₃₀O₂

Average Molecular Weight

314.469

Monoisotopic Molecular Weight

314.224580206

IUPAC Name

4-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

Traditional Name

4-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=CC(O)=C1C1C=C(C)CCC1C(C)=C

InChI Identifier

InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3

InChI Key

YWEZXUNAYVCODW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	6.21	ALOGPS
logP	6.33	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-5.7	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	6	ChemAxon
Refractivity	98.53 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.986	30932474
DeepCCS	[M-H]-	182.628	30932474
DeepCCS	[M-2H]-	215.513	30932474
DeepCCS	[M+Na]+	191.079	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.9486 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C)C=C1CCCCC	2423.1	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C)C=C1CCCCC	2267.5	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C)C=C1CCCCC	2824.2	Standard polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C	2425.6	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C	2239.5	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C	2819.0	Standard polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2377.2	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2294.6	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2656.6	Standard polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1CCCCC	2653.7	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1CCCCC	2472.5	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1CCCCC	2959.8	Standard polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2668.4	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2443.0	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,1TBDMS,isomer #2	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2962.5	Standard polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2807.4	Semi standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2679.4	Standard non polar	33892256
4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol,2TBDMS,isomer #1	C=C(C)C1CCC(C)=CC1C1=C(CCCCC)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2897.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-2190000000-9685bd881d749a02ca55	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 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 - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 10V, Positive-QTOF	splash10-014i-4449000000-ae21ffbb7cad8c39198f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 20V, Positive-QTOF	splash10-00kk-9874000000-baab2798e4539c75b81b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 40V, Positive-QTOF	splash10-0006-5900000000-0b0f782cb970babb3118	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 10V, Negative-QTOF	splash10-03di-0009000000-2514638890974c4f71f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 20V, Negative-QTOF	splash10-03dr-0904000000-c9420835fbbf28520949	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 40V, Negative-QTOF	splash10-015i-2940000000-c2bea2cd0a6e14a5eb13	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8015570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9839852

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (HMDB0247754)

MOL for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

3D MOL for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

3D SDF for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

3D-SDF for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

PDB for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

3D PDB for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

SMILES for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

INCHI for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

Structure for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

3D Structure for HMDB0247754 (4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra