NP-MRD: Showing NP-Card for pandamarilactonine E (NP0039779)

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Record Information

Version

2.0

Created at

2021-06-20 22:06:45 UTC

Updated at

2021-06-30 00:13:18 UTC

NP-MRD ID

NP0039779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pandamarilactonine E

Provided By

JEOL Database JEOL Logo

Description

Pandamarilactonine E belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. pandamarilactonine E is found in Pandanus amaryllifolius. pandamarilactonine E was first documented in 2010 (Tan, M. A., et al.). Based on a literature review very few articles have been published on Pandamarilactonine E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100063D          

 52 54  0  0  0  0            999 V2000
   -2.8056   -2.9556   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.7132   -0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6936    0.6428    0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4402    1.0099    1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9058    2.4347    1.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5699    2.7836    1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5983    1.9103    1.4943 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100063D          

 52 54  0  0  0  0            999 V2000
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    2.9062    0.8931    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.5696    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    1.1744   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.6145   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.6880   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -0.0820   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.3205   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.7035   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16 18  1  0  0  0  0
  5  4  1  0  0  0  0
  4 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 18 19  2  0  0  0  0
 12 13  1  0  0  0  0
 22 23  2  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14 46  1  1  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 30  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  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
M  END
> <DATABASE_ID>
NP0039779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])[C@@]1([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3/t12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
VOZGUTOOTJYSLX-OXGONZEZSA-N

> <FORMULA>
C18H29NO4

> <MOLECULAR_WEIGHT>
323.433

> <EXACT_MASS>
323.209658418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81647071417963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-3-methyl-5-[(2R)-1-{4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl}pyrrolidin-2-yl]oxolan-2-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.839184498666667

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.475744862969181

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
86.47789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-3-methyl-5-[(2R)-1-{4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl}pyrrolidin-2-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.8056   -2.9556   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.7132   -0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4928   -0.6364   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.6428    0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4402    1.0099    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    2.4347    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.7836    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.9103    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    2.2633    0.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.5357    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    3.4920    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    2.0361    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.2565    1.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7809    0.0329    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6774    0.3465   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -0.9483   -2.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7518   -0.7483   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.4121   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -2.2208   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.8070    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.3586   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.9910   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.5071   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -3.4010   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -3.7060   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -2.7309   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -1.9692    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.6306   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -0.7688    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    1.4690   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    0.9367    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.2970    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    2.6092    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    3.1451    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    2.7236   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    3.8356    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.8663    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.9843    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    4.4010    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    3.5925    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    3.7679   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    4.1708    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.9156    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    1.7211   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.8931    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.5696    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    1.1744   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.6145   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.6880   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -0.0820   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.3205   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.7035   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 16  1  0
  7  6  1  0
  6  5  1  0
 16 18  1  0
  5  4  1  0
  4 21  1  0
 18 20  1  0
 20 14  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22  2  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 18 19  2  0
 12 13  1  0
 22 23  2  0
 13 14  1  0
 13 45  1  1
 14 15  1  0
 16 17  1  0
  9  8  1  0
  2  1  1  0
 13  9  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
  8 37  1  0
  8 38  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  6
  2 27  1  1
  3 28  1  0
  3 29  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.806  -2.956  -0.893  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.427  -1.713  -0.110  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.493  -0.636  -0.162  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694   0.643   0.006  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.440   1.010   1.475  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.906   2.435   1.684  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.570   2.784   1.019  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.598   1.910   1.494  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.847   2.263   0.811  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.413   3.536   1.267  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.812   3.492   0.687  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.226   2.036   0.831  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.911   1.256   1.008  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.781   0.033   0.077  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.677   0.347  -1.403  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.155  -0.948  -2.029  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.752  -0.748  -3.409  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.169  -1.412  -1.015  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.063  -2.221  -1.207  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.939  -0.807   0.190  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.456   0.359  -0.658  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.245  -0.991  -0.699  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.224  -1.507  -1.123  0.00  0.00           O+0
HETATM   24  H   UNK     0      -3.724  -3.401  -0.498  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.010  -3.706  -0.834  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.961  -2.731  -1.954  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.186  -1.969   0.928  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.977  -0.631  -1.147  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.277  -0.769   0.590  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.194   1.469  -0.511  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.386   0.937   2.027  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.749   0.297   1.938  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.814   2.609   2.764  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.661   3.145   1.325  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.668   2.724  -0.071  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.359   3.836   1.248  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.357   0.866   1.275  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.709   1.984   2.584  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.861   4.401   0.889  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.459   3.592   2.362  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.793   3.768  -0.375  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.500   4.171   1.200  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.849   1.916   1.726  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.826   1.721  -0.028  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.906   0.893   2.046  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.921  -0.570   0.395  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.338   1.174  -1.686  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.661   0.615  -1.708  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.348  -1.688  -2.060  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.621  -0.082  -3.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.013  -0.321  -4.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.090  -1.704  -3.825  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2   22    3    1   27                                             
CONECT    3    2    4   28   29                                             
CONECT    4    5   21    3   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8    6   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9   10    8   13                                                  
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   45    9                                             
CONECT   14   20   13   15   46                                             
CONECT   15   16   14   47   48                                             
CONECT   16   15   18   17   49                                             
CONECT   17   16   50   51   52                                             
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   14                                                       
CONECT   21    4   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
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
   -2.8056   -2.9556   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.7132   -0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4928   -0.6364   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.6428    0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4402    1.0099    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    2.4347    1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.7836    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.9103    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    2.2633    0.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.5357    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    3.4920    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    2.0361    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.2565    1.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7809    0.0329    0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6774    0.3465   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -0.9483   -2.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7518   -0.7483   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.4121   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -2.2208   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -0.8070    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.3586   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.9910   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -1.5071   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -3.4010   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -3.7060   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -2.7309   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -1.9692    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.6306   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -0.7688    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    1.4690   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    0.9367    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.2970    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    2.6092    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    3.1451    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    2.7236   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    3.8356    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.8663    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.9843    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    4.4010    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    3.5925    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    3.7679   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    4.1708    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.9156    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    1.7211   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.8931    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.5696    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    1.1744   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.6145   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.6880   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -0.0820   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.3205   -4.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.7035   -3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 15 16  1  0
  7  6  1  0
  6  5  1  0
 16 18  1  0
  5  4  1  0
  4 21  1  0
 18 20  1  0
 20 14  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22  2  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 18 19  2  0
 12 13  1  0
 22 23  2  0
 13 14  1  0
 13 45  1  1
 14 15  1  0
 16 17  1  0
  9  8  1  0
  2  1  1  0
 13  9  1  0
 14 46  1  1
 15 47  1  0
 15 48  1  0
 16 49  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
  8 37  1  0
  8 38  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  6
  2 27  1  1
  3 28  1  0
  3 29  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₉NO₄

Average Mass

323.4330 Da

Monoisotopic Mass

323.20966 Da

IUPAC Name

(3R,5R)-3-methyl-5-[(2R)-1-{4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl}pyrrolidin-2-yl]oxolan-2-one

Traditional Name

(3R,5R)-3-methyl-5-[(2R)-1-{4-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl}pyrrolidin-2-yl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])[C@@]1([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C2([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3/t12-,13-,14-,15-,16-/m1/s1

InChI Key

VOZGUTOOTJYSLX-OXGONZEZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Pandanus amaryllifolius	JEOL database	Tan, M. A., et al, Tetrahedron Lett. 51, 4143 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Gamma butyrolactone
N-alkylpyrrolidine
Oxolane
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.78	ALOGPS
logP	2.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.48 m³·mol⁻¹	ChemAxon
Polarizability	35.82 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	Yes	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

28287778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101518052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tan, M. A., et al. (2010). Tan, M. A., et al, Tetrahedron Lett. 51, 4143 (2010). Tetrahedron Lett.

Showing NP-Card for pandamarilactonine E (NP0039779)

MOL for NP0039779 (pandamarilactonine E)

3D MOL for NP0039779 (pandamarilactonine E)

3D SDF for NP0039779 (pandamarilactonine E)

3D-SDF for NP0039779 (pandamarilactonine E)

PDB for NP0039779 (pandamarilactonine E)

3D PDB for NP0039779 (pandamarilactonine E)

SMILES for NP0039779 (pandamarilactonine E)

INCHI for NP0039779 (pandamarilactonine E)

Structure for NP0039779 (pandamarilactonine E)

3D Structure for NP0039779 (pandamarilactonine E)