NP-MRD: Showing NP-Card for clathric acid (NP0036826)

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Record Information

Version

1.0

Created at

2021-06-20 19:53:54 UTC

Updated at

2021-06-30 00:08:41 UTC

NP-MRD ID

NP0036826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

clathric acid

Provided By

JEOL Database JEOL Logo

Description

Rel-Clathric Acid, also known as rel-clathrate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. clathric acid is found in Clathria compressa. It was first documented in 2021 (PMID: 34130335). Based on a literature review a significant number of articles have been published on Rel-Clathric Acid (PMID: 34130300) (PMID: 34130299) (PMID: 34130288) (PMID: 34130270).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121533D          

 55 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121533D          

 55 56  0  0  0  0            999 V2000
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    6.1934    1.4790   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    0.5820    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3043    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.8707    3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.7382    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5899    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.8511    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.4931    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.4861    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.9842    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.0228    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.8543    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.3801   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.2819    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4061    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4307   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 15 14  1  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
 21 23  1  0  0  0  0
 14  6  1  0  0  0  0
  2  1  2  3  0  0  0
  6  5  1  0  0  0  0
  6  8  1  6  0  0  0
 17 16  1  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  2  0  0  0  0
  4  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  1  0  0  0
  2 19  1  0  0  0  0
  6  7  1  0  0  0  0
 17  5  1  0  0  0  0
 11 13  1  0  0  0  0
 19 20  1  0  0  0  0
  5 30  1  6  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
 19 52  1  6  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 23 55  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@](\C([H])=C(/[H])C([H])=C(C([H])([H])[H])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/C21H32O2/c1-15(2)8-6-11-20(4)12-7-13-21(5)17(14-19(22)23)16(3)9-10-18(20)21/h6,8,11,17-18H,3,7,9-10,12-14H2,1-2,4-5H3,(H,22,23)/b11-6+/t17-,18-,20+,21+/m0/s1

> <INCHI_KEY>
RIZUAODWKFVFDS-HDASRLSZSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.604944356401326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,4aS,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[(1E)-4-methylpenta-1,3-dien-1-yl]-decahydronaphthalen-1-yl]acetic acid

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.2024868463333345

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.937863352692614

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.66209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clathric acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.6264    1.6323   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.6894   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.7203   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.7519   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.3982    0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7121   -0.6101    1.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0623    0.6421    2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -1.0720    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.4696    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -1.0195    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911   -0.4952   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -1.2064   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    0.7859    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -1.7873    2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -1.6863    3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.5585    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -0.3495    1.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2531    0.9472    2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.4632    0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4559   -0.6416    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523   -1.0865   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465   -0.5034   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -2.2747   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.4177   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    1.6750   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1708   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5857   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.7243    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.6748   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.3153    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4735    3.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.5165    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.9135    3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -2.0057    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.4650    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.9602   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -1.4621   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.5635   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -2.1350   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    1.4790   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    0.5820    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3043    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.8707    3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.7382    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5899    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.8511    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.4931    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.4861    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.9842    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.0228    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.8543    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.3801   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.2819    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4061    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4307   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 15 14  1  0
 21 22  2  0
 15 16  1  0
 21 23  1  0
 14  6  1  0
  2  1  2  3
  6  5  1  0
  6  8  1  6
 17 16  1  0
  8  9  2  0
 17 19  1  0
  9 10  1  0
  5  4  1  0
 10 11  2  0
  4  3  1  0
 11 12  1  0
  3  2  1  0
 17 18  1  1
  2 19  1  0
  6  7  1  0
 17  5  1  0
 11 13  1  0
 19 20  1  0
  5 30  1  6
 15 45  1  0
 15 46  1  0
 14 43  1  0
 14 44  1  0
 16 47  1  0
 16 48  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 19 52  1  6
 20 53  1  0
 20 54  1  0
 23 55  1  0
  1 24  1  0
  1 25  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 13 40  1  0
 13 41  1  0
 13 42  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      -3.626   1.632  -1.048  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.738   0.689  -0.690  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337   0.720  -1.256  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.286   0.752  -0.146  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.500  -0.398   0.866  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.712  -0.610   1.847  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.062   0.642   2.678  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924  -1.072   1.011  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.118  -0.470   0.867  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.169  -1.020   0.037  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.391  -0.495  -0.179  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.370  -1.206  -1.080  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.926   0.786   0.402  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.393  -1.787   2.806  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.969  -1.686   3.481  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.100  -1.559   2.462  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.950  -0.350   1.501  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.253   0.947   2.294  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.986  -0.463   0.294  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.456  -0.642   0.737  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.352  -1.087  -0.388  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.346  -0.503  -0.789  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.999  -2.275  -0.913  0.00  0.00           O+0
HETATM   24  H   UNK     0      -3.361   2.418  -1.751  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.640   1.675  -0.666  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.190  -0.171  -1.879  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.187   1.586  -1.912  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.310   1.724   0.358  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.699   0.675  -0.619  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.508  -1.315   0.251  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.963   0.474   3.283  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.252   1.517   2.047  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.287   0.914   3.392  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.761  -2.006   0.469  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.318   0.465   1.377  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.922  -1.960  -0.456  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.278  -1.462  -0.525  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.645  -0.564  -1.923  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.960  -2.135  -1.492  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.193   1.479  -0.403  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.825   0.582   0.993  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.221   1.304   1.054  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.170  -1.871   3.577  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.416  -2.738   2.254  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.134  -2.590   4.080  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.986  -0.851   4.188  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.041  -1.493   3.022  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.148  -2.486   1.877  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.304   0.984   2.600  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.688   1.023   3.222  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.056   1.854   1.717  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.725  -1.380  -0.256  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.869   0.282   1.157  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.559  -1.406   1.513  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.670  -2.431  -1.611  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    1    3   19                                                  
CONECT    3    4    2   26   27                                             
CONECT    4    5    3   28   29                                             
CONECT    5    6    4   17   30                                             
CONECT    6   14    5    8    7                                             
CONECT    7    6   31   32   33                                             
CONECT    8    6    9   34                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   37   38   39                                             
CONECT   13   11   40   41   42                                             
CONECT   14   15    6   43   44                                             
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   19   18    5                                             
CONECT   18   17   49   50   51                                             
CONECT   19   17    2   20   52                                             
CONECT   20   21   19   53   54                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   55                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
   -3.6264    1.6323   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.6894   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.7203   -1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.7519   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.3982    0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7121   -0.6101    1.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0623    0.6421    2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -1.0720    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.4696    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -1.0195    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911   -0.4952   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697   -1.2064   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    0.7859    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -1.7873    2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -1.6863    3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3523   -1.0865   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465   -0.5034   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989   -2.2747   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6404    1.6750   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1708   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5857   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.7243    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.6748   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.3153    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4735    3.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.5165    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.9135    3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -2.0057    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.4650    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.9602   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -1.4621   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.5635   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -2.1350   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    1.4790   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    0.5820    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3043    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -1.8707    3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.7382    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -2.5899    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.8511    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.4931    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.4861    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.9842    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    1.0228    3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    1.8543    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -1.3801   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.2819    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4061    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -2.4307   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 15 14  1  0
 21 22  2  0
 15 16  1  0
 21 23  1  0
 14  6  1  0
  2  1  2  3
  6  5  1  0
  6  8  1  6
 17 16  1  0
  8  9  2  0
 17 19  1  0
  9 10  1  0
  5  4  1  0
 10 11  2  0
  4  3  1  0
 11 12  1  0
  3  2  1  0
 17 18  1  1
  2 19  1  0
  6  7  1  0
 17  5  1  0
 11 13  1  0
 19 20  1  0
  5 30  1  6
 15 45  1  0
 15 46  1  0
 14 43  1  0
 14 44  1  0
 16 47  1  0
 16 48  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 19 52  1  6
 20 53  1  0
 20 54  1  0
 23 55  1  0
  1 24  1  0
  1 25  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
Rel-clathrate	Generator

Chemical Formula

C₂₁H₃₂O₂

Average Mass

316.4850 Da

Monoisotopic Mass

316.24023 Da

IUPAC Name

2-[(1S,4aS,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[(1E)-4-methylpenta-1,3-dien-1-yl]-decahydronaphthalen-1-yl]acetic acid

Traditional Name

clathric acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@](\C([H])=C(/[H])C([H])=C(C([H])([H])[H])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/C21H32O2/c1-15(2)8-6-11-20(4)12-7-13-21(5)17(14-19(22)23)16(3)9-10-18(20)21/h6,8,11,17-18H,3,7,9-10,12-14H2,1-2,4-5H3,(H,22,23)/b11-6+/t17-,18-,20+,21+/m0/s1

InChI Key

RIZUAODWKFVFDS-HDASRLSZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clathria compressa	JEOL database	Gupta, P., et al, J. Nat. Prod. 75, 1223 (2012)

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

Diterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.05	ALOGPS
logP	5.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.94	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	97.66 m³·mol⁻¹	ChemAxon
Polarizability	38.6 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

28289848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60155238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li N, Yamamoto G, Fuji H, Kisseleva T: Interleukin-17 in Liver Disease Pathogenesis. Semin Liver Dis. 2021 Jun 15. doi: 10.1055/s-0041-1730926. [PubMed:34130335 ]
Vanneste BGL, Van Limbergen EJ, Marcelissen TA, van Roermund JGH, Lutgens LC, Arnoldussen CWKP, Lambin P, Oelke M: Development of a Management Algorithm for Acute and Chronic Radiation Urethritis and Cystitis. Urol Int. 2021 Jun 15:1-12. doi: 10.1159/000515716. [PubMed:34130300 ]
Zhao J, Yang T, Qiao W, Ye Y, Zhang J, Luo Q: Human Neutrophil Elastase Mediates MUC5AC Hypersecretion via the Tumour Necrosis Factor-alpha Converting Enzyme-Epidermal Growth Factor Receptor Signalling Pathway in vivo. ORL J Otorhinolaryngol Relat Spec. 2021 Jun 15:1-9. doi: 10.1159/000509982. [PubMed:34130299 ]
Pan B, Zhang H, Hong Y, Ma M, Wan X, Cao C: Indoleamine-2,3-Dioxygenase Activates Wnt/beta-Catenin Inducing Kidney Fibrosis after Acute Kidney Injury. Gerontology. 2021 Jun 15:1-9. doi: 10.1159/000515041. [PubMed:34130288 ]
Jiang Y, Zhang Y, Cao M, Li J, Wu M, Zhang H, Zheng S, Liu H, Yang M: Combining 'grafting to' and 'grafting from' to synthesize comb-like NCC-g-PLA as a macromolecular modifying agent of PLA. Nanotechnology. 2021 Jul 2;32(38). doi: 10.1088/1361-6528/ac0b63. [PubMed:34130270 ]
Gupta, P., et al. (2012). Gupta, P., et al, J. Nat. Prod. 75, 1223 (2012). J. Nat. Prod..

Showing NP-Card for clathric acid (NP0036826)

MOL for NP0036826 (clathric acid)

3D MOL for NP0036826 (clathric acid)

3D SDF for NP0036826 (clathric acid)

3D-SDF for NP0036826 (clathric acid)

PDB for NP0036826 (clathric acid)

3D PDB for NP0036826 (clathric acid)

SMILES for NP0036826 (clathric acid)

INCHI for NP0036826 (clathric acid)

Structure for NP0036826 (clathric acid)

3D Structure for NP0036826 (clathric acid)