NP-MRD: Showing NP-Card for 3,4-dihydroxy-5-all-trans-hexaprenylbenzoate (NP0334315)

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Record Information

Version

2.0

Created at

2024-09-09 23:07:46 UTC

Updated at

2024-09-09 23:07:46 UTC

NP-MRD ID

NP0334315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydroxy-5-all-trans-hexaprenylbenzoate

Description

3,4-Dihydroxy-5-all-trans-hexaprenylbenzoate, also known as 3-hexaprenyl-4,5-dihydroxybenzoate anion, is a member of the class of compounds known as sesterterpenoids. Sesterterpenoids are terpenes composed of five consecutive isoprene units. 3,4-Dihydroxy-5-all-trans-hexaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,4-Dihydroxy-5-all-trans-hexaprenylbenzoate can be found in a number of food items such as american cranberry, wheat, yellow wax bean, and chicory roots, which makes 3,4-dihydroxy-5-all-trans-hexaprenylbenzoate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301402D          

 46 46  0  0  0  0            999 V2000
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
    7.1447   -0.0000    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
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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    1.2375    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   -0.4125    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
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  1  0  0  0  0
 15 42  1  0  0  0  0
 15 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 43  1  0  0  0  0
 17 29  2  0  0  0  0
 18 30  1  0  0  0  0
 19 44  1  0  0  0  0
 19 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 45  1  0  0  0  0
 21 31  2  0  0  0  0
 22 32  1  0  0  0  0
 23 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 34  2  0  0  0  0
 26 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  CHG  1  38  -1
M  END


  Mrv2104 05252301402D          

 46 46  0  0  0  0            999 V2000
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
    7.1447   -0.0000    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
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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    1.2375    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   -0.4125    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
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  1  0  0  0  0
 15 42  1  0  0  0  0
 15 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 43  1  0  0  0  0
 17 29  2  0  0  0  0
 18 30  1  0  0  0  0
 19 44  1  0  0  0  0
 19 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 45  1  0  0  0  0
 21 31  2  0  0  0  0
 22 32  1  0  0  0  0
 23 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 34  2  0  0  0  0
 26 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  CHG  1  38  -1
M  END
> <DATABASE_ID>
NP0334315

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15-,29-17-,30-19-,31-21-,32-23+

> <INCHI_KEY>
VEPICJBQCOUQPI-XBXKIDDFSA-M

> <FORMULA>
C37H53O4

> <MOLECULAR_WEIGHT>
561.828

> <EXACT_MASS>
561.394933767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.82039532081316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carboxy-3-[(2E,6Z,10Z,14Z,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-2-hydroxybenzen-1-olate

> <JCHEM_LOGP>
11.050836455000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.279265526650002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.128167445845988

> <JCHEM_PKA_STRONGEST_BASIC>
-6.34957438934485

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
191.08210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carboxy-3-[(2E,6Z,10Z,14Z,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-2-hydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      14.670  -0.770   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      20.005  -5.390   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.669   1.540   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   13   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13    8   27                                                       
CONECT   14    8   28                                                       
CONECT   15    9   42   28                                                  
CONECT   16    9   29                                                       
CONECT   17   10   43   29                                                  
CONECT   18   10   30                                                       
CONECT   19   11   44   30                                                  
CONECT   20   11   31                                                       
CONECT   21   12   45   31                                                  
CONECT   22   12   32                                                       
CONECT   23   46   24   32                                                  
CONECT   24   23   33                                                       
CONECT   25   33   34                                                       
CONECT   26   34   35                                                       
CONECT   27    1    2   13                                                  
CONECT   28    3   14   15                                                  
CONECT   29    4   16   17                                                  
CONECT   30    5   18   19                                                  
CONECT   31    6   20   21                                                  
CONECT   32    7   22   23                                                  
CONECT   33   24   25   36                                                  
CONECT   34   25   26   37                                                  
CONECT   35   26   36   38                                                  
CONECT   36   33   35   39                                                  
CONECT   37   34   40   41                                                  
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41   37                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Value	Source
3,4-Dihydroxy-5-all-trans-hexaprenylbenzoic acid	Generator

Chemical Formula

C₃₇H₅₃O₄

Average Mass

561.8280 Da

Monoisotopic Mass

561.39493 Da

IUPAC Name

5-carboxy-3-[(2E,6Z,10Z,14Z,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-2-hydroxybenzen-1-olate

Traditional Name

5-carboxy-3-[(2E,6Z,10Z,14Z,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-2-hydroxybenzenolate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15-,29-17-,30-19-,31-21-,32-23+

InChI Key

VEPICJBQCOUQPI-XBXKIDDFSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

Polyprenylphenols

Alternative Parents

Substituents

Polyprenylphenol
Sesterterpenoid
Hydroxybenzoic acid
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Phenoxide
Phenol
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
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	11.05	ChemAxon
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.59 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	191.08 m³·mol⁻¹	ChemAxon
Polarizability	65.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,4-dihydroxy-5-all-trans-hexaprenylbenzoate (NP0334315)

MOL for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

3D MOL for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

3D SDF for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

3D-SDF for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

PDB for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

3D PDB for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

SMILES for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

INCHI for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

Structure for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)

3D Structure for NP0334315 (3,4-dihydroxy-5-all-trans-hexaprenylbenzoate)