NP-MRD: Showing NP-Card for Chloroatranorin (NP0081557)

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Record Information

Version

2.0

Created at

2022-04-29 02:33:32 UTC

Updated at

2022-04-29 02:33:32 UTC

NP-MRD ID

NP0081557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloroatranorin

Description

3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Chloroatranorin is found in Anzia hypoleucoides, Candelaria concolor, Diploicia canescens, Evernia prunastri, Hypotrachyna horrescens, Hypotrachyna leiophylla, Hypotrachyna neodamaziana, Hypotrachyna nepalensis, Lecanora californica, Lecanora gangaleoides, Lecanora lividocinerea, Lotus uliginosus, Menegazzia asahinae, Menegazzia terebrata, Parmelia horrescens, Parmelia pseudofatiscens, Parmotrema arnoldii, Parmotrema praesorediosum, Parmotrema tinctorum and Platismatia glauca. 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509102D          

 28 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    7.1778    0.5017    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.5197    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -0.1856   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   -0.8263   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -0.2264   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.9728   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -1.7154   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.0006   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -0.3310    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.3845    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.4660   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.3982   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.2480   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.7780    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -1.7305    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.9755    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -2.2915    1.8794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.1359    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279   -0.3257    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021    0.9168   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251    1.7708   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    2.7289   -1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.1211   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    2.1281   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.3948    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.1422    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.4450    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    1.1983    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    0.2690   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.5169    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.2451    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -2.4987   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -2.2873   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.0786   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -1.5833   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -2.4629    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -2.3036    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.2023    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3372   -1.0945    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2956    1.5820   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    2.8550   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.1408    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.6854    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    2.1845    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.4226    2.1274 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  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27  5  1  0
 23 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 28 45  1  0
M  END


  Mrv1533004171509102D          

 28 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C(Cl)=C(O)C(C=O)=C2O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClO8/c1-7-5-11(8(2)15(22)12(7)18(25)27-4)28-19(26)13-9(3)14(20)17(24)10(6-21)16(13)23/h5-6,22-24H,1-4H3

> <INCHI_KEY>
ABZLZZCDSLOCNF-UHFFFAOYSA-N

> <FORMULA>
C19H17ClO8

> <MOLECULAR_WEIGHT>
408.79

> <EXACT_MASS>
408.0611952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.908346571926366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
7.184273416666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.785652723013614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.243234093338119

> <JCHEM_PKA_STRONGEST_BASIC>
-4.324742381531689

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
102.34129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       6.668 -14.630   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   13   24                                                  
CONECT   24   23                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₁₉H₁₇ClO₈

Average Mass

408.7900 Da

Monoisotopic Mass

408.06120 Da

IUPAC Name

3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate

Traditional Name

3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-chloro-5-formyl-4,6-dihydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C(Cl)=C(O)C(C=O)=C2O)C(C)=C1O

InChI Identifier

InChI=1S/C19H17ClO8/c1-7-5-11(8(2)15(22)12(7)18(25)27-4)28-19(26)13-9(3)14(20)17(24)10(6-21)16(13)23/h5-6,22-24H,1-4H3

InChI Key

ABZLZZCDSLOCNF-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
Candelaria concolor	LOTUS Database	35616633
Diploicia canescens	Fungi	KNApSAcK
Evernia prunastri	LOTUS Database	35616633
Hypotrachyna horrescens	LOTUS Database	35616633
Hypotrachyna leiophylla	LOTUS Database	35616633
Hypotrachyna neodamaziana	LOTUS Database	35616633
Hypotrachyna nepalensis	LOTUS Database	35616633
Lecanora californica	LOTUS Database	35616633
Lecanora gangaleoides	LOTUS Database	35616633
Lecanora lividocinerea	LOTUS Database	35616633
Lotus uliginosus	LOTUS Database	35616633
Menegazzia asahinae	-	KNApSAcK
Menegazzia terebrata	-	KNApSAcK
Parmelia horrescens	Fungi	KNApSAcK
Parmelia pseudofatiscens	Fungi	KNApSAcK
Parmotrema arnoldii	LOTUS Database	35616633
Parmotrema praesorediosum	LOTUS Database	35616633
Parmotrema tinctorum	LOTUS Database	35616633
Platismatia glauca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020083 )

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	3.38	ALOGPS
logP	7.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.24	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	38.91 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

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

68065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chloroatranorin (NP0081557)

MOL for NP0081557 (Chloroatranorin)

3D MOL for NP0081557 (Chloroatranorin)

3D SDF for NP0081557 (Chloroatranorin)

3D-SDF for NP0081557 (Chloroatranorin)

PDB for NP0081557 (Chloroatranorin)

3D PDB for NP0081557 (Chloroatranorin)

SMILES for NP0081557 (Chloroatranorin)

INCHI for NP0081557 (Chloroatranorin)

Structure for NP0081557 (Chloroatranorin)

3D Structure for NP0081557 (Chloroatranorin)