NP-MRD: Showing NP-Card for Sekikaic acid (NP0005409)

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Record Information

Version

2.0

Created at

2020-12-09 02:39:28 UTC

Updated at

2021-07-15 16:51:55 UTC

NP-MRD ID

NP0005409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sekikaic acid

Provided By

NPAtlas

Description

Sekikaic acid is found in Cladonia rei, Ramalina calicaris, Ramalina dilacerata, Ramalina farinacea, Ramalina fraxinea and Ramalina sp.. Sekikaic acid was first documented in 2004 (PMID: 15230001). Based on a literature review very few articles have been published on 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 56 57  0  0  0  0            999 V2000
    3.5216   -1.0898    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.4726    1.8930 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4332    1.2745    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.3089   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    1.5833   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8626    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.0570   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.7637   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118183D          

 56 57  0  0  0  0            999 V2000
    3.5216   -1.0898    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.4726    1.8930 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8657    1.5072    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    1.4246    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    1.4723    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    0.9630    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.6281   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    2.3751    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    1.0753   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.3150   -4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -4.1750    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7145   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.5984    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -2.4587   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.9229   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.3519   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    0.3738    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -0.8956    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4371    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -2.5957    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -1.1633    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    2.2371   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    2.7040   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 12  4  1  0  0  0  0
 29 16  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 11 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(OC(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)

> <INCHI_KEY>
CPHXGYQLOSNELY-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02896084478526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
7.124908400666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.682336962773318

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.672161822768891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059198211987817

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
110.4917

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    3.5216   -1.0898    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.4726    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.9193    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.9863    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.2745    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.3089   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    1.5833   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8626    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.0570   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.7637   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.5301   -3.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.7375   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.4678   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.2679   -2.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.4199   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    0.1740   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.1320   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -2.1143   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.4515    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.4493   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.4294   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.7991   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.6455    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.5546    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.8576   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.9566   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    3.1614   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534    1.8613   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    1.1577   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.4729   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.8699    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.2084    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.7536    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.4799    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -1.1326    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.5072    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    1.4246    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    1.4723    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    0.9630    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.6281   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    2.3751    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    1.0753   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.3150   -4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -4.1750    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7145   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.5984    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -2.4587   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.9229   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.3519   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    0.3738    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -0.8956    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4371    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -2.5957    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -1.1633    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    2.2371   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    2.7040   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 12  4  1  0
 29 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 28 55  1  0
 30 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.522  -1.090   2.191  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.142  -0.473   1.893  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   0.919   1.356  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.057   0.986   0.087  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.433   1.274   0.181  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.212   1.309  -0.924  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.573   1.583  -0.923  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.336   1.863   0.207  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.636   1.057  -2.140  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.261   0.764  -2.288  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.801   0.530  -3.544  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.479   0.738  -1.117  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.063   0.468  -1.301  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.573   0.268  -2.443  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.191   0.420  -0.256  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.160   0.174  -0.350  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.596  -1.132  -0.256  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.632  -2.114  -0.071  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.082  -3.451   0.026  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.936  -1.449  -0.342  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.894  -0.429  -0.530  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.318  -0.799  -0.560  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.021  -0.646   0.773  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.380  -1.555   1.819  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.480   0.858  -0.626  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.388   1.957  -0.853  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.944   3.161  -0.964  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.753   1.861  -0.976  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.104   1.158  -0.534  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.711   2.473  -0.633  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.228  -0.870   1.379  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.411  -2.208   2.245  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.923  -0.754   3.151  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.527  -0.480   2.799  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.713  -1.133   1.123  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.866   1.507   2.161  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.343   1.425   1.247  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.873   1.472   1.160  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.841   0.963   0.615  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.117   2.628  -0.064  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.688   2.375   0.947  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.227   1.075  -3.047  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.996   0.315  -4.008  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.241  -4.175   0.085  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.636  -3.715  -0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.804  -3.598   0.856  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.285  -2.459  -0.269  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.400  -1.923  -0.768  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.877  -0.352  -1.393  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.870   0.374   1.168  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.073  -0.896   0.668  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.292  -1.437   1.736  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.731  -2.596   1.718  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.692  -1.163   2.807  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.294   2.237  -1.741  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.746   2.704  -0.571  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   39   40   41                                             
CONECT    9    6   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   43                                                       
CONECT   12   10   13    4                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   44   45   46                                             
CONECT   20   17   21   47                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   48   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   23   52   53   54                                             
CONECT   25   21   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   55                                                       
CONECT   29   25   30   16                                                  
CONECT   30   29   56                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
    3.5216   -1.0898    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -0.4726    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.9193    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.9863    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.2745    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.3089   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    1.5833   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359    1.8626    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.0570   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.7637   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    0.5301   -3.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    0.7375   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.4678   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6317   -2.1143   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.4515    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.4493   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.4294   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -0.7991   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.6455    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.5546    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.8576   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.9566   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    3.1614   -0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534    1.8613   -0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    1.1577   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.4729   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.8699    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.2084    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.7536    3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.4799    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -1.1326    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.5072    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    1.4246    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    1.4723    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    0.9630    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.6281   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    2.3751    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    1.0753   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.3150   -4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -4.1750    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -3.7145   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.5984    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855   -2.4587   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996   -1.9229   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.3519   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    0.3738    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730   -0.8956    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4371    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -2.5957    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -1.1633    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    2.2371   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    2.7040   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 12  4  1  0
 29 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 28 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoate	Generator
Sekikaate	Generator

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid

Traditional Name

2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC)=CC(O)=C1C(=O)OC1=C(OC)C=C(CCC)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)

InChI Key

CPHXGYQLOSNELY-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, 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
Cladonia rei	LOTUS Database	35616633
Ramalina calicaris	LOTUS Database	35616633
Ramalina dilacerata	LOTUS Database	35616633
Ramalina farinacea	LOTUS Database	35616633
Ramalina fraxinea	LOTUS Database	35616633
Ramalina sp.	NPAtlas	15230001

Species Where Detected

Species Name	Source	Reference
Cladonia rangiferina	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Phenylpropane
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Methoxybenzene
Anisole
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
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	4.04	ALOGPS
logP	7.12	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.49 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA024735

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10294257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315460

PDB ID

Not Available

ChEBI ID

144301

Good Scents ID

Not Available

References

General References

Cordeiro LM, Iacomini M, Stocker-Worgotter E: Culture studies and secondary compounds of six Ramalina species. Mycol Res. 2004 May;108(Pt 5):489-97. doi: 10.1017/s0953756204009402. [PubMed:15230001 ]

Showing NP-Card for Sekikaic acid (NP0005409)

MOL for NP0005409 (Sekikaic acid)

3D MOL for NP0005409 (Sekikaic acid)

3D SDF for NP0005409 (Sekikaic acid)

3D-SDF for NP0005409 (Sekikaic acid)

PDB for NP0005409 (Sekikaic acid)

3D PDB for NP0005409 (Sekikaic acid)

SMILES for NP0005409 (Sekikaic acid)

INCHI for NP0005409 (Sekikaic acid)

Structure for NP0005409 (Sekikaic acid)

3D Structure for NP0005409 (Sekikaic acid)