NP-MRD: Showing NP-Card for Atranoric acid (NP0008056)

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Record Information

Version

2.0

Created at

2020-12-09 05:41:05 UTC

Updated at

2021-07-15 16:59:18 UTC

NP-MRD ID

NP0008056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atranoric acid

Provided By

NPAtlas

Description

Atranoric acid is found in Anzia hypoleucoides, Asahinea chrysantha, Candelaria concolor, Carassea connexa, Cetrelia cetrarioides, Degelia gayana, Evernia prunastri, Hafellia dissa, Heterodermia dissecta, Himantormia lugubris, Hypotrachyna cirrhata, Hypotrachyna leiophylla, Hypotrachyna neodamaziana, Hypotrachyna nepalensis, Lecanora argentata, Lecanora gangaleoides, Lecanora lividocinerea, Lepraria neglecta, Lepraria toensbergiana, Letharia columbiana, Letharia vulpina, Lethariella cladonioides, Loxospora ochrophaea, Menegazzia asahinae, Menegazzia terebrata, Ochrolechia parella, Parmotrema nilgherrense, Parmotrema praesorediosum, Parmotrema reticulatum, Parmotrema stuppeum, Parmotrema tinctorum, Physcia aipolia, Platismatia glauca, Psoroma tenue, Ramalina hierrensis, Ramalina pollinaria, Rinodina alba, Acacia mellifera , Stereocaulon alpinum, Stereocaulon azoreum, Stereocaulon corticatulum, Stereocaulon cumulatum, Stereocaulon curtatum, Stereocaulon japonicum, Stereocaulon nanodes, Stereocaulon ramulosum, Stereocaulon vesuvianum, Stereospermum acuminatissimum, Sulcaria sulcata, Umbilicaria esculenta, Umbilicaria spodochroa, Unknown-fungus sp., Usnea articulata and Xanthoparmelia tinctina. Based on a literature review very few articles have been published on 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 45 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106063D          

 45 46  0  0  0  0            999 V2000
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  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)OC2=C([H])C(=C(C(=O)OC([H])([H])[H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

> <INCHI_KEY>
YLOYKYXNDHOHHT-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.79130748179779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
6.580228740333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.092450166847401

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.654698735481244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03135375408726

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
97.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atranorin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    7.0485   -0.2656    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -0.1864    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.5936   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    1.2337   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.6113   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.3902   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.2046   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.3975   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.6475    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    0.6463    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -0.3063   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.1026   -1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.3908   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -1.3348   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.3088   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.4136   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187   -0.5366   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -0.6571   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    0.4372    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    1.3453    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    2.2589    2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    0.4873    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.4081    1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -0.1293    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.9458    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.1399    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.9175    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    0.3268   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.1584    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434   -1.3205    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.5912   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    2.7695   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    2.9667   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    2.0075   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.7564   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.9897   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -2.9619   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -2.1633   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615   -0.1583    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7799    1.2525    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    2.1222    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.8070    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.0158    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.6472    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.4605    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26  5  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  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       7.048  -0.266   0.536  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.653  -0.186   0.597  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.915   0.594  -0.276  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.545   1.234  -1.133  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.473   0.611  -0.134  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.744   1.390  -1.007  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.388   2.205  -2.079  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.373   1.397  -0.860  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.745   0.648   0.132  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.628   0.646   0.290  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.384  -0.306  -0.409  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.747  -1.103  -1.139  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.815  -0.391  -0.314  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.518  -1.335  -1.011  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.846  -2.309  -1.892  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.900  -1.414  -0.917  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.619  -0.537  -0.111  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.978  -0.657  -0.053  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.914   0.437   0.612  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.688   1.345   1.450  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.221   2.259   2.150  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.559   0.487   0.497  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.803   1.408   1.169  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.481  -0.129   1.002  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.852  -0.946   2.075  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.851  -0.140   0.859  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.612  -0.918   1.727  0.00  0.00           O+0
HETATM   28  H   UNK     0       7.384   0.327  -0.354  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.478   0.158   1.473  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.343  -1.321   0.459  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.951   1.591  -2.801  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.606   2.769  -2.645  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.079   2.967  -1.677  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.772   2.007  -1.540  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.332  -1.756  -2.708  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.576  -2.990  -2.379  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.120  -2.962  -1.373  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.437  -2.163  -1.473  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.662  -0.158   0.437  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.780   1.252   1.499  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.063   2.122   1.788  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.356  -0.807   3.054  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.955  -2.016   1.807  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.207  -0.647   2.233  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.190  -1.460   2.441  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   31   32   33                                             
CONECT    8    6    9   34                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   35   36   37                                             
CONECT   16   14   17   38                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   39                                                       
CONECT   19   17   20   22                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20                                                            
CONECT   22   19   23   13                                                  
CONECT   23   22   41                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24   42   43   44                                             
CONECT   26   24   27    5                                                  
CONECT   27   26   45                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    7.0485   -0.2656    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -0.1864    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    0.5936   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448    1.2337   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.6113   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.3902   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.2046   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.3975   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.6475    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    0.6463    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -0.3063   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.1026   -1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.3908   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -1.3348   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -2.3088   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -1.4136   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187   -0.5366   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783   -0.6571   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    0.4372    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    1.3453    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    2.2589    2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    0.4873    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.4081    1.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -0.1293    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.9458    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.1399    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.9175    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    0.3268   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    0.1584    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434   -1.3205    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.5912   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    2.7695   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    2.9667   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    2.0075   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.7564   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -2.9897   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -2.9619   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367   -2.1633   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615   -0.1583    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7799    1.2525    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    2.1222    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.8070    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.0158    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.6472    2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.4605    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26  5  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoic acid	Generator
Atranorin monopotassium	MeSH

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3450 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

methyl 4-(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

Traditional Name

atranorin

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C(C)=C(OC(=O)C2=C(O)C(C=O)=C(O)C=C2C)C=C1C

InChI Identifier

InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3

InChI Key

YLOYKYXNDHOHHT-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
Anzia hypoleucoides	LOTUS Database	35616633
Asahinea chrysantha	LOTUS Database	35616633
Candelaria concolor	LOTUS Database	35616633
Carassea connexa	LOTUS Database	35616633
Cetrelia cetrarioides	LOTUS Database	35616633
Degelia gayana	LOTUS Database	35616633
Evernia prunastri	LOTUS Database	35616633
Hafellia dissa	LOTUS Database	35616633
Heterodermia dissecta	LOTUS Database	35616633
Himantormia lugubris	LOTUS Database	35616633
Hypotrachyna cirrhata	LOTUS Database	35616633
Hypotrachyna leiophylla	LOTUS Database	35616633
Hypotrachyna neodamaziana	LOTUS Database	35616633
Hypotrachyna nepalensis	LOTUS Database	35616633
Lecanora argentata	LOTUS Database	35616633
Lecanora gangaleoides	LOTUS Database	35616633
Lecanora lividocinerea	LOTUS Database	35616633
Lepraria neglecta	LOTUS Database	35616633
Lepraria toensbergiana	LOTUS Database	35616633
Letharia columbiana	LOTUS Database	35616633
Letharia vulpina	LOTUS Database	35616633
Lethariella Lethariella cladonioides	LOTUS Database	35616633
Loxospora ochrophaea	LOTUS Database	35616633
Menegazzia asahinae	-	KNApSAcK
Menegazzia terebrata	-	KNApSAcK
Ochrolechia parella	-	KNApSAcK
Parmotrema nilgherrense	LOTUS Database	35616633
Parmotrema praesorediosum	LOTUS Database	35616633
Parmotrema reticulatum	LOTUS Database	35616633
Parmotrema stuppeum	LOTUS Database	35616633
Parmotrema tinctorum	LOTUS Database	35616633
Physcia aipolia	LOTUS Database	35616633
Platismatia glauca	LOTUS Database	35616633
Psoroma tenue	LOTUS Database	35616633
Ramalina hierrensis	LOTUS Database	35616633
Ramalina pollinaria	LOTUS Database	35616633
Rinodina alba	LOTUS Database	35616633
Senegalia mellifera	Plant	KNApSAcK
Stereocaulon alpinum	LOTUS Database	35616633
Stereocaulon azoreum	LOTUS Database	35616633
Stereocaulon corticatulum	LOTUS Database	35616633
Stereocaulon cumulatum	LOTUS Database	35616633
Stereocaulon curtatum	LOTUS Database	35616633
Stereocaulon japonicum	LOTUS Database	35616633
Stereocaulon nanodes	LOTUS Database	35616633
Stereocaulon ramulosum	LOTUS Database	35616633
Stereocaulon vesuvianum	LOTUS Database	35616633
Stereospermum acuminatissimum	LOTUS Database	35616633
Sulcaria sulcata	LOTUS Database	35616633
Trocholejeunea sandvicensis	KNApSAcK Database	22123792
Trocholejeunea scandvicensis	KNApSAcK Database	22123792
Umbilicaria esculenta	LOTUS Database	35616633
Umbilicaria spodochroa	LOTUS Database	35616633
Unknown-fungus sp.	NPAtlas	18869326
Usnea articulata	LOTUS Database	35616633
Xanthoparmelia tinctina	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Cladonia rangiferina	KNApSAcK Database	22123792
Diploicia canescens	KNApSAcK Database	22123792
Parmelia pseudofatiscens	KNApSAcK Database	22123792
Parmelia saxatilis	KNApSAcK Database	22123792
Parmelia saxatilis var.omphalodes	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
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Phenol ester
Salicylic acid or derivatives
P-xylenol
Xylenol
Benzoic acid or derivatives
Hydroxybenzaldehyde
Benzoyl
Phenoxy compound
M-cresol
P-xylene
O-cresol
Resorcinol
Benzaldehyde
Xylene
Phenol
Toluene
Aryl-aldehyde
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Aldehyde
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	2.54	ALOGPS
logP	6.58	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.54 m³·mol⁻¹	ChemAxon
Polarizability	37.79 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

NPA005583

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036782

Chemspider ID

61380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Atranoric acid (NP0008056)

MOL for NP0008056 (Atranoric acid)

3D MOL for NP0008056 (Atranoric acid)

3D SDF for NP0008056 (Atranoric acid)

3D-SDF for NP0008056 (Atranoric acid)

PDB for NP0008056 (Atranoric acid)

3D PDB for NP0008056 (Atranoric acid)

SMILES for NP0008056 (Atranoric acid)

INCHI for NP0008056 (Atranoric acid)

Structure for NP0008056 (Atranoric acid)

3D Structure for NP0008056 (Atranoric acid)