NP-MRD: Showing NP-Card for copalic acid (NP0032151)

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Record Information

Version

2.0

Created at

2021-06-19 23:02:05 UTC

Updated at

2021-06-30 00:01:09 UTC

NP-MRD ID

NP0032151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

copalic acid

Provided By

JEOL Database JEOL Logo

Description

Copalic acid, also known as copalate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. copalic acid is found in Aristolochia esperanzae, Aristolochia galeata, Aristolochia labiata, Copaifera duckei, Copaifera guianensis , Copaifera multijuga, Copaifera paupera, Detarium microcarpum, Eperua purpurea, Hymenaea courbaril , Leiocarpa semicalva, Morithamnus crassus, Relhania fruticosa, Oxystigma oxyphyllum, Pinus monticola and Relhania acerosa. copalic acid was first documented in 2018 (PMID: 30120805). Based on a literature review a small amount of articles have been published on copalic acid (PMID: 32020446) (PMID: 30396065) (PMID: 29885640).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101023D          

 54 55  0  0  0  0            999 V2000
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    0.5300    2.1509   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.8356   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.4681    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -0.1921    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.9650    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.9172   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -2.1199   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -2.4528   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -1.9143   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -3.9091   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.7481    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.9695   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -4.9437    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.7638    2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.8712    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.4055    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -4.3042   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -3.0907    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  1  0  0  0  0
 16 17  1  0  0  0  0
  9  6  1  0  0  0  0
 17 19  2  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 20 21  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 20 22  1  0  0  0  0
  4  3  1  0  0  0  0
 19 53  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  6  0  0  0
  2 14  1  0  0  0  0
  6  7  1  6  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  2  1  2  3  0  0  0
  5 29  1  1  0  0  0
 14 45  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 22 54  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1

> <INCHI_KEY>
JFQBNOIJWROZGE-HPMXROJMSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.134380210025064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.479584984333334

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81642039036683

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.92119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    0.4035   -4.2868   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.0277   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.1047   -3.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.8580   -3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.1493   -2.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2753    1.2750   -2.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2908    2.2167   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.2966   -3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    1.8935   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    0.9782   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.3657    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.1328   -1.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6927   -1.6780   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.3578   -0.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -3.3209    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -4.2927    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -3.6136    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -2.8679    2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -3.7248    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -3.0858    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.2386    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -3.5715    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -4.9744   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -4.6692   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.8124   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.6050   -4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.1326   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.1913   -4.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.0605   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.9438   -4.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.2004   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.2542   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.8224   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    0.8136   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    2.3294   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.8378   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    2.1509   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.8356   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.4681    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -0.1921    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.9650    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.9172   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -2.1199   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -2.4528   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -1.9143   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -3.9091   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.7481    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.9695   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -4.9437    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.7638    2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.8712    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.4055    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -4.3042   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -3.0907    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 10  9  1  0
 15 16  1  0
 10 11  1  0
 16 17  1  0
  9  6  1  0
 17 19  2  0
  6  5  1  0
 19 20  1  0
 12 11  1  0
 20 21  2  0
 12 14  1  0
 17 18  1  0
  5  4  1  0
 20 22  1  0
  4  3  1  0
 19 53  1  0
  3  2  1  0
 12 13  1  6
  2 14  1  0
  6  7  1  6
 12  5  1  0
  6  8  1  0
  2  1  2  3
  5 29  1  1
 14 45  1  1
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
 11 40  1  0
 11 41  1  0
  4 27  1  0
  4 28  1  0
  3 25  1  0
  3 26  1  0
  1 23  1  0
  1 24  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 22 54  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.404  -4.287  -2.668  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.078  -3.028  -2.329  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.538  -2.105  -3.352  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.326  -0.858  -3.555  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.632  -0.149  -2.215  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.275   1.275  -2.373  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.291   2.217  -3.118  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.584   1.297  -3.184  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.501   1.894  -0.973  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.232   0.978  -0.002  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.524  -0.366   0.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.319  -1.133  -1.178  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.693  -1.678  -1.644  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.321  -2.358  -0.971  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.706  -3.321   0.188  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.411  -4.293   0.619  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.664  -3.614   1.143  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.497  -2.868   2.440  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.820  -3.725   0.457  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.101  -3.086   0.804  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.326  -2.239   1.644  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.075  -3.571   0.014  0.00  0.00           O+0
HETATM   23  H   UNK     0       0.889  -4.974  -1.985  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.210  -4.669  -3.667  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.539  -1.812  -3.010  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.674  -2.605  -4.318  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.253  -1.133  -4.070  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.218  -0.191  -4.232  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.359   0.061  -1.777  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.180   1.944  -4.172  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.703   2.200  -2.658  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.645   3.254  -3.094  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.464   0.822  -4.163  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.416   0.814  -2.674  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.905   2.329  -3.370  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.054   2.838  -1.059  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.530   2.151  -0.528  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.269   0.836  -0.320  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.282   1.468   0.978  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.549  -0.192   0.630  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.113  -0.965   0.860  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.472  -0.917  -1.655  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.657  -2.120  -2.643  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.059  -2.453  -0.962  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.641  -1.914  -0.676  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.591  -3.909  -0.080  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.991  -2.748   1.075  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.660  -4.970  -0.205  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.017  -4.944   1.411  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.430  -2.764   2.998  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.085  -1.871   2.255  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.810  -3.406   3.102  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.850  -4.304  -0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.874  -3.091   0.316  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3   14    1                                                  
CONECT    3    4    2   25   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    6    4   12   29                                             
CONECT    6    9    5    7    8                                             
CONECT    7    6   30   31   32                                             
CONECT    8    6   33   34   35                                             
CONECT    9   10    6   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   14   13    5                                             
CONECT   13   12   42   43   44                                             
CONECT   14   15   12    2   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   17   48   49                                             
CONECT   17   16   19   18                                                  
CONECT   18   17   50   51   52                                             
CONECT   19   17   20   53                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   54                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
    0.4035   -4.2868   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.0277   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.1047   -3.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.8580   -3.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -0.1493   -2.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2753    1.2750   -2.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2908    2.2167   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.2966   -3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    1.8935   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    0.9782   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.3657    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -1.1328   -1.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6927   -1.6780   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -2.3578   -0.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -3.3209    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -4.2927    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -3.6136    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -2.8679    2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -3.7248    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014   -3.0858    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -2.2386    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -3.5715    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -4.9744   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -4.6692   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.8124   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.6050   -4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.1326   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.1913   -4.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.0605   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.9438   -4.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    2.2004   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.2542   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.8224   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    0.8136   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    2.3294   -3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.8378   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    2.1509   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.8356   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.4681    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -0.1921    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.9650    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.9172   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -2.1199   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -2.4528   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -1.9143   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -3.9091   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.7481    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.9695   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -4.9437    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.7638    2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.8712    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.4055    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -4.3042   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735   -3.0907    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 10  9  1  0
 15 16  1  0
 10 11  1  0
 16 17  1  0
  9  6  1  0
 17 19  2  0
  6  5  1  0
 19 20  1  0
 12 11  1  0
 20 21  2  0
 12 14  1  0
 17 18  1  0
  5  4  1  0
 20 22  1  0
  4  3  1  0
 19 53  1  0
  3  2  1  0
 12 13  1  6
  2 14  1  0
  6  7  1  6
 12  5  1  0
  6  8  1  0
  2  1  2  3
  5 29  1  1
 14 45  1  1
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
 11 40  1  0
 11 41  1  0
  4 27  1  0
  4 28  1  0
  3 25  1  0
  3 26  1  0
  1 23  1  0
  1 24  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 22 54  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Copalate	Generator

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Traditional Name

(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1

InChI Key

JFQBNOIJWROZGE-HPMXROJMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	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, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aristolochia esperanzae	Plant	KNApSAcK
Aristolochia galeata	Plant	KNApSAcK
Aristolochia labiata	LOTUS Database	35616633
Copaifera duckei	Plant	KNApSAcK
Copaifera guianensis	Plant	KNApSAcK
Copaifera multijuga	Plant	KNApSAcK
Copaifera paupera	LOTUS Database	35616633
Detarium microcarpum	JEOL database	Cavin, A. -L., et al, J. Nat. Prod. 69, 768 (2006)
Eperua purpurea	LOTUS Database	35616633
Hymenaea courbaril	Plant	KNApSAcK
Leiocarpa semicalva	LOTUS Database	35616633
Morithamnus crassus	LOTUS Database	35616633
Oedera fruticosa	LOTUS Database	35616633
Oxystigma oxyphyllum	Plant	KNApSAcK
Pinus monticola	Plant	KNApSAcK
Relhania acerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.31	ALOGPS
logP	5.48	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.92 m³·mol⁻¹	ChemAxon
Polarizability	36.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9337621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11162521

PDB ID

Not Available

ChEBI ID

170112

Good Scents ID

Not Available

References

General References

Cruz de Carvalho T, de Oliveira Silva E, Soares GA, Parreira RLT, Ambrosio SR, Jacometti Cardoso Furtado NA: Fungal biocatalysts for labdane diterpene hydroxylation. Bioprocess Biosyst Eng. 2020 Jun;43(6):1051-1059. doi: 10.1007/s00449-020-02303-x. Epub 2020 Feb 4. [PubMed:32020446 ]
Arruda C, Aldana Mejia JA, Ribeiro VP, Gambeta Borges CH, Martins CHG, Sola Veneziani RC, Ambrosio SR, Bastos JK: Occurrence, chemical composition, biological activities and analytical methods on Copaifera genus-A review. Biomed Pharmacother. 2019 Jan;109:1-20. doi: 10.1016/j.biopha.2018.10.030. Epub 2018 Nov 3. [PubMed:30396065 ]
Aguiar GP, Crevelin EJ, Dias HJ, Ambrosio SR, Bastos JK, Heleno VCG, Vessecchi R, Crotti AEM: Electrospray ionization tandem mass spectrometry of labdane-type acid diterpenes. J Mass Spectrom. 2018 Nov;53(11):1086-1096. doi: 10.1002/jms.4284. [PubMed:30120805 ]
Souza MGM, Leandro LF, Moraes TDS, Abrao F, Veneziani RCS, Ambrosio SR, Martins CHG: ent-Copalic acid antibacterial and anti-biofilm properties against Actinomyces naeslundii and Peptostreptococcus anaerobius. Anaerobe. 2018 Aug;52:43-49. doi: 10.1016/j.anaerobe.2018.05.013. Epub 2018 May 28. [PubMed:29885640 ]
Cavin, A. -L., et al. (2006). Cavin, A. -L., et al, J. Nat. Prod. 69, 768 (2006) . J. Nat. Prod..

Showing NP-Card for copalic acid (NP0032151)

MOL for NP0032151 (copalic acid)

3D MOL for NP0032151 (copalic acid)

3D SDF for NP0032151 (copalic acid)

3D-SDF for NP0032151 (copalic acid)

PDB for NP0032151 (copalic acid)

3D PDB for NP0032151 (copalic acid)

SMILES for NP0032151 (copalic acid)

INCHI for NP0032151 (copalic acid)

Structure for NP0032151 (copalic acid)

3D Structure for NP0032151 (copalic acid)