NP-MRD: Showing NP-Card for Cannabigerovarinic acid (NP0044831)

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Record Information

Version

2.0

Created at

2022-03-10 18:36:15 UTC

Updated at

2022-03-10 22:19:12 UTC

NP-MRD ID

NP0044831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cannabigerovarinic acid

Description

Cannabigerovarinic acid (CBGVA) is the C3 analogue of cannabigerolic acid (CBGA). CBGVA is a phytocannabinoid that belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Cannabigerovarinic acid is a dihydroxybenzoic acid derived from divarinic acid on which the hydrogen at position 3 is substituted by a geranyl group. Cannabigerovarinic acid is a molecule of mixed biosynthetic origin, in which its aromatic moiety (derived from divarinic acid) occurs through the polyketide biosynthetic pathway while the prenylated sidechain derives from the MEP pathway of the terpenoids (DOI: 10.1016/B978-0-12-800756-3.00002-8). As such, cannabigerovarinic acid can be considered a polyketide, a monoterpenoid and a resorcinol, due to the meta arrangement of its two hydroxyl groups substituting the benzene ring. Cannabigerovarinic acid is a key biosynthetic precursor of C3-cannabinoids. Cannabigerovarinic acid is an important cannabinoid found in cannabis and due to its biosynthetic relationship to other compounds efforts have been addressed to find alternative ways of producing it (in yeast; PMID: 30814733 ). A cell free system was developed to produces cannabinoids, including cannabigerovarinic acid, from glucose by supplying several enzymes that create isoprenylate derivatives and these prenylated cannabinoid intermediates (PMID: 30718485 ). The yeast and cell free systems produce these important natural products that are difficult to make or purify from living organisms.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -5.8908    1.8088    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.2618    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -0.1652    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.5770    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.2686    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.6528    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.3247    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -1.3805   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -1.7599   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -0.8917   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.4126   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -2.8955   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.5624   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.8710   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.8508   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    1.7189    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322    0.4686    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    2.9865    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.6882   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -0.4383   -2.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443   -0.2943   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    0.3949   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7838   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    0.6633   -2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    1.0293    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.4995    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487    2.4844    3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    1.2397    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.8761    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -0.8305    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -0.2936    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.4838    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.5279    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -1.8539   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -2.7917   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.2013   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -3.1647   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.2898    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -3.4090   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.8958   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -0.8692    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    1.1351    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0247   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    2.9393   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -0.0613    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -0.1240   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    0.7086    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    3.8560   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    3.0985    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1570    2.8923   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.0221   -3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    0.1356   -3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  4 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 21 19  2  0
 19 20  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 19  8  1  0
 10 36  1  0
  9 34  1  0
  9 35  1  0
  7 33  1  0
  5 32  1  0
  3 30  1  0
  3 31  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 52  1  0
 20 51  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv1652307312018212D          

 25 25  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC1=C(O)C=C(CCC)C(C(O)=O)=C1O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+

> <INCHI_KEY>
FAVCTJGKHFHFHJ-GXDHUFHOSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.370364653094136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.464538074333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.701119205381568

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9169444471696515

> <JCHEM_PKA_STRONGEST_BASIC>
-5.818342057380474

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
99.56459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JUL-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    1    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   15                                                       
CONECT    8    6   13                                                       
CONECT    9    6   14                                                       
CONECT   10   11   14   25                                                  
CONECT   11   10   16                                                       
CONECT   12   15   17                                                       
CONECT   13    2    3    8                                                  
CONECT   14    4    9   10                                                  
CONECT   15    7   12   18                                                  
CONECT   16   11   17   19                                                  
CONECT   17   12   16   21                                                  
CONECT   18   15   19   20                                                  
CONECT   19   16   18   22                                                  
CONECT   20   18   23   24                                                  
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid

Traditional Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-propylbenzoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC1=C(O)C=C(CCC)C(C(O)=O)=C1O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+

InChI Key

FAVCTJGKHFHFHJ-GXDHUFHOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	NULL	Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Aromatic monoterpenoid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Monoterpenoid
Monocyclic monoterpenoid
Benzoic acid
Phenylpropane
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	6.46	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.56 m³·mol⁻¹	ChemAxon
Polarizability	38.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59444383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Valliere MA, Korman TP, Woodall NB, Khitrov GA, Taylor RE, Baker D, Bowie JU: A cell-free platform for the prenylation of natural products and application to cannabinoid production. Nat Commun. 2019 Feb 4;10(1):565. doi: 10.1038/s41467-019-08448-y. [PubMed:30718485 ]

Showing NP-Card for Cannabigerovarinic acid (NP0044831)

MOL for NP0044831 (Cannabigerovarinic acid)

3D MOL for NP0044831 (Cannabigerovarinic acid)

3D SDF for NP0044831 (Cannabigerovarinic acid)

3D-SDF for NP0044831 (Cannabigerovarinic acid)

PDB for NP0044831 (Cannabigerovarinic acid)

3D PDB for NP0044831 (Cannabigerovarinic acid)

SMILES for NP0044831 (Cannabigerovarinic acid)

INCHI for NP0044831 (Cannabigerovarinic acid)

Structure for NP0044831 (Cannabigerovarinic acid)

3D Structure for NP0044831 (Cannabigerovarinic acid)