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Showing NP-Card for 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate (NP0334314)

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Record Information
Version2.0
Created at2024-09-09 23:07:28 UTC
Updated at2024-09-09 23:07:28 UTC
NP-MRD IDNP0334314
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-dihydroxy-5-all-trans-heptaprenylbenzoate
Description3,4-Dihydroxy-5-all-trans-heptaprenylbenzoate, also known as 3-all-trans-hexaprenyl-4,5-dihydroxybenzoate or 3-heptaprenyl-4,5-dihydroxybenzoic acid, is a member of the class of compounds known as sesquaterpenoids. Sesquaterpenoids are terpenoids with at least 7 consecutive isoprene units. 3,4-Dihydroxy-5-all-trans-heptaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,4-Dihydroxy-5-all-trans-heptaprenylbenzoate can be found in a number of food items such as other soy product, sweet orange, kohlrabi, and sago palm, which makes 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)


  Mrv2104 05252301392D          

 52 52  0  0  0  0            999 V2000
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    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    3.3000    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
    9.2881    3.7125    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
   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
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    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
   11.4315    0.8250    0.0000 H   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 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
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 21 49  1  0  0  0  0
 21 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 50  1  0  0  0  0
 23 35  2  0  0  0  0
 24 36  1  0  0  0  0
 25 51  1  0  0  0  0
 25 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  2  0  0  0  0
 28 38  1  0  0  0  0
 29 38  2  0  0  0  0
 29 39  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  CHG  1  43  -1
M  END
Download

3D MOL for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)

Download
3D SDF for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)

  Mrv2104 05252301392D          

 52 52  0  0  0  0            999 V2000
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    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    3.3000    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
    9.2881    3.7125    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
   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
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    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
   11.4315    0.8250    0.0000 H   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 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  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 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 31  2  0  0  0  0
 16 32  1  0  0  0  0
 17 47  1  0  0  0  0
 17 32  2  0  0  0  0
 18 33  1  0  0  0  0
 19 48  1  0  0  0  0
 19 33  2  0  0  0  0
 20 34  1  0  0  0  0
 21 49  1  0  0  0  0
 21 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 50  1  0  0  0  0
 23 35  2  0  0  0  0
 24 36  1  0  0  0  0
 25 51  1  0  0  0  0
 25 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  2  0  0  0  0
 28 38  1  0  0  0  0
 29 38  2  0  0  0  0
 29 39  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  CHG  1  43  -1
M  END
> <DATABASE_ID>
NP0334314

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17-,33-19-,34-21-,35-23-,36-25-,37-27+

> <INCHI_KEY>
LIEYLSGXGOXYTD-IQYPTULPSA-M

> <FORMULA>
C42H61O4

> <MOLECULAR_WEIGHT>
629.947

> <EXACT_MASS>
629.457534024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.44737833893768

> <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,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzen-1-olate

> <JCHEM_LOGP>
12.710550730000001

> <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>
214.88470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-carboxy-3-[(2E,6Z,10Z,14Z,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)
Download
PDB for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)
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      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      21.339   1.540   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.670  -0.770   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      20.005  -5.390   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.669   1.540   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15    9   31                                                       
CONECT   16    9   32                                                       
CONECT   17   10   47   32                                                  
CONECT   18   10   33                                                       
CONECT   19   11   48   33                                                  
CONECT   20   11   34                                                       
CONECT   21   12   49   34                                                  
CONECT   22   12   35                                                       
CONECT   23   13   50   35                                                  
CONECT   24   13   36                                                       
CONECT   25   14   51   36                                                  
CONECT   26   14   37                                                       
CONECT   27   52   28   37                                                  
CONECT   28   27   38                                                       
CONECT   29   38   39                                                       
CONECT   30   39   40                                                       
CONECT   31    1    2   15                                                  
CONECT   32    3   16   17                                                  
CONECT   33    4   18   19                                                  
CONECT   34    5   20   21                                                  
CONECT   35    6   22   23                                                  
CONECT   36    7   24   25                                                  
CONECT   37    8   26   27                                                  
CONECT   38   28   29   41                                                  
CONECT   39   29   30   42                                                  
CONECT   40   30   41   43                                                  
CONECT   41   38   40   44                                                  
CONECT   42   39   45   46                                                  
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   42                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

Download
3D PDB for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)
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SMILES for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)
[H]\C(CC\C(C)=C(\[H])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
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INCHI for NP0334314 (3,4-dihydroxy-5-all-trans-heptaprenylbenzoate)
InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17-,33-19-,34-21-,35-23-,36-25-,37-27+
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View in JSmol
Synonyms
ValueSource
3,4-Dihydroxy-5-all-trans-heptaprenylbenzoic acidGenerator
Chemical FormulaC42H61O4
Average Mass629.9470 Da
Monoisotopic Mass629.45753 Da
IUPAC Name5-carboxy-3-[(2E,6Z,10Z,14Z,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzen-1-olate
Traditional Name5-carboxy-3-[(2E,6Z,10Z,14Z,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2-hydroxybenzenolate
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(\[H])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/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17-,33-19-,34-21-,35-23-,36-25-,37-27+
InChI KeyLIEYLSGXGOXYTD-IQYPTULPSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassPolyprenylphenols  
Direct ParentPolyprenylphenols  
Alternative Parents
Substituents
  • Sesquaterpenoid
    • 

  • Polyprenylphenol
    • 

  • 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP12.71ChemAxon
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity214.88 m³·mol⁻¹ChemAxon
Polarizability74.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available