NP-MRD: Showing NP-Card for 6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid (NP0211284)

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Record Information

Version

2.0

Created at

2022-09-05 09:30:16 UTC

Updated at

2022-09-05 09:30:16 UTC

NP-MRD ID

NP0211284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

Description

Convirensic acid, also known as convirensate, 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). 6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid is found in Ramalina siliquosa. Based on a literature review very few articles have been published on Convirensic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211302D          

 26 28  0  0  0  0            999 V2000
    5.7025   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8168    2.3119    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.9708    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -0.2047    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -1.3916   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.5903    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -1.4990   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -2.9081   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -3.2653   -2.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.3977   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.8209   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.1195   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.1195   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    2.3377    0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.3428   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.7614    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    3.1066    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.9776    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896    1.3627    1.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.2723   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -1.1642    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.3045   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.7974    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.7045   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -2.0328   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    0.0841   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.5624   -1.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.9120   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.8372    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    2.0630    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -0.0498    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -2.5629    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -2.7084   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -3.5919    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -3.2633   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    3.7589    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    3.5849    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    2.8802    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.2203    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -1.4111    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -2.0632   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -1.9313   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -2.8953   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 10  2  1  0
 25 14  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END


  Mrv1652309052211302D          

 26 28  0  0  0  0            999 V2000
    5.7025   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(CO)C2=C1C(=O)OC1=C(C)C(O)=C(C(O)=O)C(C)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4,19-21H,5H2,1-3H3,(H,22,23)

> <INCHI_KEY>
OMWFESIOSNTYSJ-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0324746219279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

> <JCHEM_LOGP>
3.4350892610000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.646739346898343

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6122479262244833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1600262942112396

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
91.20119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.645  -0.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.302   0.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.431   1.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.217   4.137   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.617   3.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.274   5.045   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.802   5.499   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.488   2.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.870  -0.209   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.538  -1.597   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.330  -0.209   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.370   0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.898   0.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.556  -0.960   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.770   1.588   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.298   1.135   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.983   4.137   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.512   3.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.326   5.639   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.584   3.544   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.926   5.045   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.713   2.496   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.100   3.165   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   26                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Convirensate	Generator

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3180 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(CO)C2=C1C(=O)OC1=C(C)C(O)=C(C(O)=O)C(C)=C1O2

InChI Identifier

InChI=1S/C18H16O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4,19-21H,5H2,1-3H3,(H,22,23)

InChI Key

OMWFESIOSNTYSJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Species Name	Source	Reference
Ramalina siliquosa	LOTUS Database	35616633

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

Depsidone
Diaryl ether
Hydroxybenzoic acid
Salicylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Phenol
Benzenoid
Vinylogous acid
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

101657446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid (NP0211284)

MOL for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

3D MOL for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

3D SDF for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

3D-SDF for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

PDB for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

3D PDB for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

SMILES for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

INCHI for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

Structure for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)

3D Structure for NP0211284 (6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid)