NP-MRD: Showing NP-Card for paralemnolin M (NP0039030)

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Record Information

Version

2.0

Created at

2021-06-20 21:34:26 UTC

Updated at

2021-06-30 00:12:08 UTC

NP-MRD ID

NP0039030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paralemnolin M

Provided By

JEOL Database JEOL Logo

Description

Paralemnolin L belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. paralemnolin M is found in Paralemnalia thyrsoide and Paralemnalia thyrsoides. paralemnolin M was first documented in 2010 (Wang, G.-H. et al.). Based on a literature review very few articles have been published on Paralemnolin L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123343D          

 51 52  0  0  0  0            999 V2000
   -4.1010    0.8634   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.4185   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.4662   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.5742   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.0118    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.0908    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5682    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.7391   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0889    1.9922   -0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    3.1710   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    3.2226   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    4.4888   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    2.3775   -2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.3612    0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2306    1.1897    0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5100   -0.0466    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4024   -2.0021    2.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4793   -2.6813    1.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5076   -1.6678    0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 31  1  6  0  0  0
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  5 27  1  0  0  0  0
 12 33  1  0  0  0  0
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M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123343D          

 51 52  0  0  0  0            999 V2000
   -4.1010    0.8634   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.4185   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2910    2.3612    0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2306    1.1897    0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1927   -1.7332   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.2721   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.8972   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.3000   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 16 15  1  0  0  0  0
 22  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  6  0  0  0
 16 22  1  0  0  0  0
  8  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  2  3  2  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 11 13  2  0  0  0  0
  5  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  1  0  0  0
 17 40  1  0  0  0  0
  8 31  1  6  0  0  0
  9 32  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  5 27  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(OC(=O)C([H])([H])[H])=C(/C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1

> <INCHI_KEY>
FWAFQYXFYWBKQW-NCEFMJJWSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40350170816657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-2-[(1S,2S,8S,8aS)-2-(acetyloxy)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]prop-1-en-1-yl acetate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
2.97208383

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.756064212876868

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
89.3256

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-[(1S,2S,8S,8aS)-2-(acetyloxy)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.1010    0.8634   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.4185   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.4662   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.5742   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.0118    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.0908    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5682    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.7391   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0889    1.9922   -0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    3.1710   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    3.2226   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    4.4888   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    2.3775   -2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.3612    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.1897    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0466    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -0.7207    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.0021    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -2.6813    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.6678    0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124   -2.4167    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.4973    0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7971   -1.0199   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.5544   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.0989   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.7538   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    1.2656    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.9418    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.6034    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.5425    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.4309   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    1.7903   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    4.5878   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    4.4539   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    5.3439   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    3.1817   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    2.7741    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.9570   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    1.4979    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.3518    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.6901    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -1.7923    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -3.1747    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -3.4760    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -1.2451    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -3.0434   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -3.0797    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.7332   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.2721   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.8972   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.3000   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 16 15  1  0
 22  8  1  0
  8  9  1  0
  9 14  1  0
 14 15  1  0
 19 20  1  0
  9 10  1  0
 20 22  1  0
 20 21  1  0
 16 17  2  0
 22 23  1  6
 16 22  1  0
  8  6  1  0
 18 19  1  0
  6  7  1  0
  6  5  2  0
  2  3  2  0
 10 11  1  0
  4  2  1  0
 11 12  1  0
  2  1  1  0
 11 13  2  0
  5  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  1
 17 40  1  0
  8 31  1  6
  9 32  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  5 27  1  0
 12 33  1  0
 12 34  1  0
 12 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      -4.101   0.863  -2.151  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.572   1.419  -0.863  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.957   2.466  -0.358  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.610   0.574  -0.369  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.037   1.012   0.822  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.708   1.091   1.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.218   1.568   2.365  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.306   0.739  -0.086  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.089   1.992  -0.598  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.253   3.171  -0.672  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.648   3.223  -1.689  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.444   4.489  -1.601  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.790   2.377  -2.562  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.291   2.361   0.273  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231   1.190   0.496  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.510  -0.047   0.982  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.979  -0.721   2.049  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.402  -2.002   2.562  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.479  -2.681   1.557  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.508  -1.668   0.930  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.512  -2.417   0.063  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.272  -0.497   0.185  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.797  -1.020  -1.186  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.840   1.554  -2.567  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.585  -0.099  -1.968  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.286   0.754  -2.871  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.786   1.266   1.565  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.589   0.942   2.749  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.126   2.603   2.305  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.015   1.543   3.118  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.304   0.431  -0.946  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.471   1.790  -1.608  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.878   4.588  -0.603  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.261   4.454  -2.327  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.802   5.344  -1.827  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.841   3.182  -0.207  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.970   2.774   1.234  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.754   0.957  -0.439  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.010   1.498   1.205  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.851  -0.352   2.585  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.217  -2.690   2.817  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.858  -1.792   3.490  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.075  -3.175   0.779  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.923  -3.476   2.069  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.054  -1.245   1.771  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.024  -3.043  -0.690  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.123  -3.080   0.686  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.193  -1.733  -0.450  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.385  -0.272  -1.727  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.442  -1.897  -1.065  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.975  -1.300  -1.853  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   27                                                  
CONECT    6    8    7    5                                                  
CONECT    7    6   28   29   30                                             
CONECT    8   22    9    6   31                                             
CONECT    9    8   14   10   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   33   34   35                                             
CONECT   13   11                                                            
CONECT   14    9   15   36   37                                             
CONECT   15   16   14   38   39                                             
CONECT   16   15   17   22                                                  
CONECT   17   18   16   40                                                  
CONECT   18   17   19   41   42                                             
CONECT   19   20   18   43   44                                             
CONECT   20   19   22   21   45                                             
CONECT   21   20   46   47   48                                             
CONECT   22    8   20   23   16                                             
CONECT   23   22   49   50   51                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
   -4.1010    0.8634   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    1.4185   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.4662   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.5742   -0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.0118    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    1.0908    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5682    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    0.7391   -0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0889    1.9922   -0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2531    3.1710   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    3.2226   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    4.4888   -1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    2.3775   -2.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.3612    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.1897    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.0466    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -0.7207    2.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.0021    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -2.6813    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.6678    0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5124   -2.4167    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.4973    0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7971   -1.0199   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.5544   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.0989   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.7538   -2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    1.2656    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.9418    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    2.6034    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.5425    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.4309   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    1.7903   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    4.5878   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    4.4539   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    5.3439   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    3.1817   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    2.7741    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.9570   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    1.4979    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.3518    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.6901    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -1.7923    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -3.1747    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -3.4760    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -1.2451    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -3.0434   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -3.0797    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.7332   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -0.2721   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.8972   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.3000   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 16 15  1  0
 22  8  1  0
  8  9  1  0
  9 14  1  0
 14 15  1  0
 19 20  1  0
  9 10  1  0
 20 22  1  0
 20 21  1  0
 16 17  2  0
 22 23  1  6
 16 22  1  0
  8  6  1  0
 18 19  1  0
  6  7  1  0
  6  5  2  0
  2  3  2  0
 10 11  1  0
  4  2  1  0
 11 12  1  0
  2  1  1  0
 11 13  2  0
  5  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  1
 17 40  1  0
  8 31  1  6
  9 32  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  5 27  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₄

Average Mass

320.4290 Da

Monoisotopic Mass

320.19876 Da

IUPAC Name

(1Z)-2-[(1S,2S,8S,8aS)-2-(acetyloxy)-8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]prop-1-en-1-yl acetate

Traditional Name

(1Z)-2-[(1S,2S,8S,8aS)-2-(acetyloxy)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C(OC(=O)C([H])([H])[H])=C(/C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2=C([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1

InChI Key

FWAFQYXFYWBKQW-NCEFMJJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Paralemnalia thyrsoide	JEOL database	Wang, G.-H. et al, Chem. Pharm. Bull. 58, 30 (2010)
Paralemnalia thyrsoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Enol ester
Carboxylic acid ester
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	4.82	ALOGPS
logP	2.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.33 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

27024659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45102526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, G.-H. et al. (2010). Wang, G.-H. et al, Chem. Pharm. Bull. 58, 30 (2010). Chem. Pharm. Bull..

Showing NP-Card for paralemnolin M (NP0039030)

MOL for NP0039030 (paralemnolin M)

3D MOL for NP0039030 (paralemnolin M)

3D SDF for NP0039030 (paralemnolin M)

3D-SDF for NP0039030 (paralemnolin M)

PDB for NP0039030 (paralemnolin M)

3D PDB for NP0039030 (paralemnolin M)

SMILES for NP0039030 (paralemnolin M)

INCHI for NP0039030 (paralemnolin M)

Structure for NP0039030 (paralemnolin M)

3D Structure for NP0039030 (paralemnolin M)