NP-MRD: Showing NP-Card for paralemnolin I (NP0024844)

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Record Information

Version

2.0

Created at

2021-06-19 17:07:13 UTC

Updated at

2021-06-29 23:49:25 UTC

NP-MRD ID

NP0024844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paralemnolin I

Provided By

JEOL Database JEOL Logo

Description

Paralemnolin I belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. paralemnolin I is found in Paralemnalia thyrsoides. paralemnolin I was first documented in 2007 (Huang, H.-C., et al.). Based on a literature review very few articles have been published on Paralemnolin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119073D          

 52 54  0  0  0  0            999 V2000
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    1.4884    2.5295    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119073D          

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    1.4884    2.5295    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9622   -2.8038    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.2053    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.0372    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6230    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.1350    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.4878   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4016   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.7232   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
 17 15  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 15  8  1  0  0  0  0
 22 24  2  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5 20  1  0  0  0  0
  2  3  2  0  0  0  0
 20 18  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  6  0  0  0
 10 33  1  6  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  5 28  1  1  0  0  0
 20 49  1  1  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(C([H])([H])[H])\[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23O[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5/c1-11-10-18(5)12(2)6-7-16-19(18,24-16)9-8-15(22-13(3)20)17(11)23-14(4)21/h10,12,15-17H,6-9H2,1-5H3/b11-10-/t12-,15-,16+,17+,18+,19+/m0/s1

> <INCHI_KEY>
UPYMCEHJCPVDSR-QIBUOBOSSA-N

> <FORMULA>
C19H28O5

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.100995571608685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,6Z,8S,9S,12R)-5-(acetyloxy)-6,8,9-trimethyl-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-4-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.528541118333332

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231353713681234

> <JCHEM_POLAR_SURFACE_AREA>
65.13

> <JCHEM_REFRACTIVITY>
88.28679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6Z,8S,9S,12R)-5-(acetyloxy)-6,8,9-trimethyl-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.2584    3.5355   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    2.5295    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.3187    1.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.8973   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.8521    0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335    0.6773   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.3467   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.7638   -0.8616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3354   -2.2297   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -2.0779   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5915   -3.3606   -2.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -4.4680   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -3.9915   -0.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -5.2160    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -2.8203    0.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9742   -3.3684    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.2826    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.3089    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -1.0115    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.4243    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7815   -1.1707   -1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.8168   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.6659   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.0709   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    3.0408   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.3101   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    4.0039    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    1.2321    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.4805   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.6547   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.2996    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.0351   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.2749   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -3.6833   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -3.1934   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -4.8219   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -5.3230   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -3.6111   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -5.7462    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -4.9411    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -5.9280   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -4.0595    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.5500    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -3.9058    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.8038    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.2053    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.0372    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6230    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.1350    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.4878   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4016   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.7232   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 17 15  1  0
 11 10  1  0
 18 19  1  0
 12 13  1  0
 20 21  1  0
 13 15  1  0
 15 16  1  1
  8 10  1  0
 13 14  1  0
  5  4  1  0
 11 12  1  0
 21 22  1  0
 15  8  1  0
 22 24  2  0
  8  7  1  0
 22 23  1  0
  7  6  1  0
  4  2  1  0
  6  5  1  0
  2  1  1  0
  5 20  1  0
  2  3  2  0
 20 18  1  0
  8  9  1  1
 10  9  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  6
 10 33  1  6
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 28  1  1
 20 49  1  1
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.258   3.535  -0.621  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.488   2.530   0.177  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.648   2.319   1.371  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.581   1.897  -0.616  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.200   0.852   0.023  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.434   0.677  -0.871  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.453  -0.347  -0.383  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.181  -1.764  -0.862  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.335  -2.230  -1.628  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.132  -2.078  -2.358  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.591  -3.361  -2.885  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.570  -4.468  -1.840  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.906  -3.991  -0.536  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.653  -5.216   0.360  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.698  -2.820   0.170  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.974  -3.368   0.884  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.796  -2.283   1.292  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.138  -1.309   1.333  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -1.012   2.661  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.661  -0.424   0.209  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.782  -1.171  -1.017  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.821  -0.817  -1.823  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.834  -1.666  -3.055  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.634   0.071  -1.605  0.00  0.00           O+0
HETATM   25  H   UNK     0       2.768   3.041  -1.451  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.582   4.310  -0.991  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.013   4.004   0.018  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.537   1.232   0.997  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.125   0.481  -1.905  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.935   1.655  -0.917  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.563  -0.300   0.706  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.432  -0.035  -0.773  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.080  -1.275  -3.080  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.188  -3.683  -3.746  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.576  -3.193  -3.256  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.588  -4.822  -1.642  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.022  -5.323  -2.255  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.087  -3.611  -0.813  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.581  -5.746   0.595  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.163  -4.941   1.299  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.007  -5.928  -0.149  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.737  -4.059   1.701  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.562  -2.550   1.319  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.633  -3.906   0.195  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.962  -2.804   2.239  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.886  -1.205   2.593  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.660   0.037   2.937  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.418  -1.623   3.481  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.676  -0.135   0.509  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.761  -1.488  -3.607  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.987  -1.402  -3.692  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.802  -2.723  -2.780  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   20   28                                             
CONECT    6    7    5   29   30                                             
CONECT    7    8    6   31   32                                             
CONECT    8   10   15    7    9                                             
CONECT    9    8   10                                                       
CONECT   10   11    8    9   33                                             
CONECT   11   10   12   34   35                                             
CONECT   12   13   11   36   37                                             
CONECT   13   12   15   14   38                                             
CONECT   14   13   39   40   41                                             
CONECT   15   17   13   16    8                                             
CONECT   16   15   42   43   44                                             
CONECT   17   18   15   45                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   46   47   48                                             
CONECT   20   21    5   18   49                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   50   51   52                                             
CONECT   24   22                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    2.2584    3.5355   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    2.5295    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.3187    1.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.8973   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.8521    0.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4335    0.6773   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.3467   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -1.7638   -0.8616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3354   -2.2297   -1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -2.0779   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5915   -3.3606   -2.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -4.4680   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -3.9915   -0.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6529   -5.2160    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -2.8203    0.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9742   -3.3684    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -2.2826    1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.3089    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -1.0115    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.4243    0.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7815   -1.1707   -1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.8168   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -1.6659   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.0709   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    3.0408   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.3101   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    4.0039    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    1.2321    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    0.4805   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.6547   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.2996    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.0351   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.2749   -3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -3.6833   -3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -3.1934   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -4.8219   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -5.3230   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -3.6111   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -5.7462    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -4.9411    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -5.9280   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -4.0595    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -2.5500    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -3.9058    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -2.8038    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.2053    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.0372    2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.6230    3.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.1350    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -1.4878   -3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4016   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.7232   -2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 17 15  1  0
 11 10  1  0
 18 19  1  0
 12 13  1  0
 20 21  1  0
 13 15  1  0
 15 16  1  1
  8 10  1  0
 13 14  1  0
  5  4  1  0
 11 12  1  0
 21 22  1  0
 15  8  1  0
 22 24  2  0
  8  7  1  0
 22 23  1  0
  7  6  1  0
  4  2  1  0
  6  5  1  0
  2  1  1  0
  5 20  1  0
  2  3  2  0
 20 18  1  0
  8  9  1  1
 10  9  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  6
 10 33  1  6
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 28  1  1
 20 49  1  1
 17 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₅

Average Mass

336.4280 Da

Monoisotopic Mass

336.19367 Da

IUPAC Name

(1S,4S,5R,6Z,8S,9S,12R)-5-(acetyloxy)-6,8,9-trimethyl-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-4-yl acetate

Traditional Name

(1S,4S,5R,6Z,8S,9S,12R)-5-(acetyloxy)-6,8,9-trimethyl-13-oxatricyclo[6.5.0.0^{1,12}]tridec-6-en-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C([H])([H])[H])\[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23O[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C19H28O5/c1-11-10-18(5)12(2)6-7-16-19(18,24-16)9-8-15(22-13(3)20)17(11)23-14(4)21/h10,12,15-17H,6-9H2,1-5H3/b11-10-/t12-,15-,16+,17+,18+,19+/m0/s1

InChI Key

UPYMCEHJCPVDSR-QIBUOBOSSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paralemnalia thyrsoides	JEOL database	Huang, H.-C., et al, Chem. Pharm. Bull. 55, 876 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Neolemnane sesquiterpenoid
Sesquiterpenoid
Oxepane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.46	ALOGPS
logP	2.53	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.29 m³·mol⁻¹	ChemAxon
Polarizability	36.1 Å³	ChemAxon
Number of Rings	3	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

C00030929

Chemspider ID

20574084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23412631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, H.-C., et al. (2007). Huang, H.-C., et al, Chem. Pharm. Bull. 55, 876 (2007). Chem. Pharm. Bull..

Showing NP-Card for paralemnolin I (NP0024844)

MOL for NP0024844 (paralemnolin I)

3D MOL for NP0024844 (paralemnolin I)

3D SDF for NP0024844 (paralemnolin I)

3D-SDF for NP0024844 (paralemnolin I)

PDB for NP0024844 (paralemnolin I)

3D PDB for NP0024844 (paralemnolin I)

SMILES for NP0024844 (paralemnolin I)

INCHI for NP0024844 (paralemnolin I)

Structure for NP0024844 (paralemnolin I)

3D Structure for NP0024844 (paralemnolin I)