NP-MRD: Showing NP-Card for 2'-O-Methylperlatolic acid (NP0138960)

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Record Information

Version

1.0

Created at

2022-06-29 19:33:26 UTC

Updated at

2022-06-29 19:33:26 UTC

NP-MRD ID

NP0138960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-O-Methylperlatolic acid

Description

2'-O-Methylperlatolic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 2'-O-Methylperlatolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503302D          

 33 34  0  0  0  0            999 V2000
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    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
   -7.1447    0.8250    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
   -6.4302    2.0625    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
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    2.0625    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
    0.7145    2.0625    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
   -2.1434    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
   -1.4289    0.0000    0.0000 O   0  0  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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 18 33  1  0  0  0  0
M  END

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
   -2.2856   -3.4071    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -2.2701    2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.4503    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.3783    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.0171    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.9643    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    1.3568   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    2.1970   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396    2.5897   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156    2.1439   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    2.6455   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.2524   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    2.7097   -1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.3977   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    1.0557    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    0.3145    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    1.5864   -0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    1.2972   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    0.2317   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.0418   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.2081   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837   -0.9041   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -2.1313   -2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -3.1436   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.6109   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.8068    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    0.6345    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.0656    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    1.2279    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    1.8999    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    2.7376    1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    3.8361    2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    2.1409    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -4.2260    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -3.0435    4.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -3.6744    4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.3015    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.2967    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -2.4459    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -3.4175    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -1.4204    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.5429    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.0690    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    0.2166    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9117    1.0031    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965    1.1069   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    2.1800    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262    2.8441   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    3.3105   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    3.3230   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.4190   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -1.7494   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -1.9218   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -0.1597   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.4818   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -2.6467   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188   -1.8211   -3.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9689   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -3.6256   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -2.3786   -3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -1.7646   -4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -3.4130   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    1.7992   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    4.4045    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    3.5026    3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    4.5273    3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.0000    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 30 33  2  0
 14  6  1  0
 33 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
 10 46  1  0
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 13 50  1  0
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 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
M  END


  Mrv1533004241503302D          

 33 34  0  0  0  0            999 V2000
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    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
   -7.1447    0.8250    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
   -6.4302    2.0625    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
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    2.0625    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
    0.7145    2.0625    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
   -2.1434    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
   -1.4289    0.0000    0.0000 O   0  0  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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(CCCCC)=C(C(O)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-5-7-9-11-17-13-19(31-3)15-21(27)23(17)26(30)33-20-14-18(12-10-8-6-2)24(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)

> <INCHI_KEY>
BSTCIRYEMDTNQT-UHFFFAOYSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.24357212544281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
7.906748382333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.691295158680258

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.736018667700272

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058949858386565

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
126.91479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   18                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
2'-O-Methylperlatolate	Generator

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

Traditional Name

4-(2-hydroxy-4-methoxy-6-pentylbenzoyloxy)-2-methoxy-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(CCCCC)=C(C(O)=O)C(OC)=C1

InChI Identifier

InChI=1S/C26H34O7/c1-5-7-9-11-17-13-19(31-3)15-21(27)23(17)26(30)33-20-14-18(12-10-8-6-2)24(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)

InChI Key

BSTCIRYEMDTNQT-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.83	ALOGPS
logP	7.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	126.91 m³·mol⁻¹	ChemAxon
Polarizability	51.24 Å³	ChemAxon
Number of Rings	2	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

3084728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2'-O-Methylperlatolic acid (NP0138960)

MOL for NP0138960 (2'-O-Methylperlatolic acid)

3D MOL for NP0138960 (2'-O-Methylperlatolic acid)

3D SDF for NP0138960 (2'-O-Methylperlatolic acid)

3D-SDF for NP0138960 (2'-O-Methylperlatolic acid)

PDB for NP0138960 (2'-O-Methylperlatolic acid)

3D PDB for NP0138960 (2'-O-Methylperlatolic acid)

SMILES for NP0138960 (2'-O-Methylperlatolic acid)

INCHI for NP0138960 (2'-O-Methylperlatolic acid)

Structure for NP0138960 (2'-O-Methylperlatolic acid)

3D Structure for NP0138960 (2'-O-Methylperlatolic acid)