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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:16 UTC

Update Date

2021-09-26 23:00:34 UTC

HMDB ID

HMDB0249588

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cannabidivarin

Description

2-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol 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 2-[3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cannabidivarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cannabidivarin 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

HMDB0249588
     RDKit          3D
Cannabidivarin
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.2343   -2.3180   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -1.6894   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -2.3216    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.4985    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.5272    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.4918    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.2714    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    3.7099    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.6574    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.2227   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.2641   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.4186    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.2128    2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.7872    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.9910   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.3737   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.1309   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.5831    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.8380   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.4682   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.3298   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -3.2370   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.0768   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -3.3815    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -2.2994   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.7871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.6767    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.0772   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.0231    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.1311    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.9458    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    3.9202    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    4.1057    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    4.3046    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.2334    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.4905   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.0787    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.8903    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -2.0551   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.9025   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5620   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.4005   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.2329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.3129    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.9983    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.0014   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0642   -2.9557 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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 10  4  1  0
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  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
M  END

  Mrv1533004241518332D          

 21 22  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249588

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3

> <INCHI_KEY>
REOZWEGFPHTFEI-UHFFFAOYSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00965916496545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.436063796666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.584308311904229

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129231703184242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.723957169761687

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.32889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cannabidivarin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249588
     RDKit          3D
Cannabidivarin
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.2343   -2.3180   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -1.6894   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -2.3216    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.4985    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.5272    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.4918    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.2714    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    3.7099    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.6574    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.2227   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.2641   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.4186    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.2128    2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.7872    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.9910   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.3737   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.1309   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.5831    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.8380   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.4682   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.3298   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -3.2370   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.0768   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -3.3815    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -2.2994   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.7871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.6767    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.0772   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.0231    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.1311    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.9458    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    3.9202    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    4.1057    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    4.3046    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.2334    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.4905   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.0787    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.8903    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -2.0551   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.9025   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5620   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.4005   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.2329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.3129    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.9983    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.0014   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0642   -2.9557 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
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 10  4  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.239  -5.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    7   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0249588
HETATM    1  C1  UNL     1      -2.234  -2.318  -1.342  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.717  -1.689  -0.344  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.026  -2.322   0.207  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.247  -0.498   0.325  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.435   0.527   0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.201   1.492   1.362  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.973   2.271   1.019  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.911   3.710   1.380  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.031   1.657   0.357  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.075   0.223  -0.101  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.263  -0.264  -0.291  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.091  -0.419   0.845  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.583  -0.213   2.072  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.424  -0.787   0.636  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.928  -0.991  -0.614  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.336  -1.374  -0.825  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.230  -0.131  -0.845  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.155   0.583   0.504  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.134  -0.838  -1.723  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.783  -0.468  -1.564  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.107  -0.330  -2.748  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.706  -3.237  -1.773  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.332  -2.077  -1.848  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.743  -3.382   0.457  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.794  -2.299  -0.595  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.367  -1.787   1.071  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.280  -0.677   1.470  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.236   1.077  -0.726  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.390   0.023   0.289  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.088   2.131   1.542  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.929   0.946   2.315  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.238   3.920   2.245  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.919   4.106   1.695  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.554   4.305   0.493  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.112   2.233   0.099  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.443   0.490  -1.260  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.331   0.079   2.297  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.994  -0.890   1.552  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.694  -2.055  -0.048  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.478  -1.902  -1.810  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.775   0.562  -1.614  1.00  0.00           H  
HETATM   42  H21 UNL     1       6.221  -0.400  -1.171  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.266  -0.233   1.271  1.00  0.00           H  
HETATM   44  H23 UNL     1       5.969   1.313   0.591  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.144   0.998   0.604  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.542  -1.001  -2.713  1.00  0.00           H  
HETATM   47  H26 UNL     1      -0.805  -0.064  -2.956  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3    4
CONECT    3   24   25   26
CONECT    4    5   10   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8    9    9
CONECT    8   32   33   34
CONECT    9   10   35
CONECT   10   11   36
CONECT   11   12   12   20
CONECT   12   13   14
CONECT   13   37
CONECT   14   15   15   38
CONECT   15   16   19
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   43   44   45
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   47
END

HMDB0249588
     RDKit          3D
Cannabidivarin
 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.2343   -2.3180   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -1.6894   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -2.3216    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.4985    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.5272    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.4918    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    2.2714    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    3.7099    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    1.6574    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.2227   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.2641   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.4186    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.2128    2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.7872    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.9910   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.3737   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -0.1309   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.5831    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.8380   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.4682   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.3298   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -3.2370   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.0768   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -3.3815    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -2.2994   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -1.7871    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.6767    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.0772   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.0231    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    2.1311    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.9458    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    3.9202    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    4.1057    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    4.3046    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.2334    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    0.4905   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.0787    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.8903    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -2.0551   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.9025   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.5620   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.4005   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -0.2329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.3129    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.9983    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -1.0014   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.0642   -2.9557 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
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 10  4  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CBDV Compound	MeSH
Cannabidivarin	MeSH

Chemical Formula

C₁₉H₂₆O₂

Average Molecular Weight

286.415

Monoisotopic Molecular Weight

286.193280077

IUPAC Name

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

Traditional Name

cannabidivarin

CAS Registry Number

Not Available

SMILES

CCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1

InChI Identifier

InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3

InChI Key

REOZWEGFPHTFEI-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
Phenylpropane
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 (HMDB: HMDB0249588)

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	5.13	ALOGPS
logP	5.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.13	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	4	ChemAxon
Refractivity	89.33 m³·mol⁻¹	ChemAxon
Polarizability	34.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	181.556	30932474
DeepCCS	[M-H]-	179.198	30932474
DeepCCS	[M-2H]-	212.085	30932474
DeepCCS	[M+Na]+	187.649	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.4	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cannabidivarin	CCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1	3158.7	Standard polar	33892256
Cannabidivarin	CCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1	2144.9	Standard non polar	33892256
Cannabidivarin	CCCC1=CC(O)=C(C2C=C(C)CCC2C(C)=C)C(O)=C1	2368.7	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 - Cannabidivarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fhl-2190000000-c810a65c29c7b18fca38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidivarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidivarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidivarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidivarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cannabidivarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Cannabidivarin 10V, Negative-QTOF	splash10-000i-0090000000-69c80a26e4f51bb27abb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidivarin 20V, Negative-QTOF	splash10-000i-0960000000-4b06c56a5ef12a2e654b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidivarin 40V, Negative-QTOF	splash10-06fs-2920000000-f583890312f029fb8b58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidivarin 10V, Positive-QTOF	splash10-000b-3290000000-f46b20c8beceba6a96f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidivarin 20V, Positive-QTOF	splash10-000e-6690000000-e889e16d8a55c7c2f58e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cannabidivarin 40V, Positive-QTOF	splash10-006x-9620000000-59e91834511529d5bff7	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

82311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cannabidivarin (HMDB0249588)

MOL for HMDB0249588 (Cannabidivarin)

3D MOL for HMDB0249588 (Cannabidivarin)

3D SDF for HMDB0249588 (Cannabidivarin)

3D-SDF for HMDB0249588 (Cannabidivarin)

PDB for HMDB0249588 (Cannabidivarin)

3D PDB for HMDB0249588 (Cannabidivarin)

SMILES for HMDB0249588 (Cannabidivarin)

INCHI for HMDB0249588 (Cannabidivarin)

Structure for HMDB0249588 (Cannabidivarin)

3D Structure for HMDB0249588 (Cannabidivarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra