NP-MRD: Showing NP-Card for cephaloziellin E (NP0043654)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:59:58 UTC

Updated at

2021-06-30 00:19:27 UTC

NP-MRD ID

NP0043654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cephaloziellin E

Provided By

JEOL Database JEOL Logo

Description

cephaloziellin E is found in Cephaloziella kiaeri. cephaloziellin E was first documented in 2013 (Li, R. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 48 51  0  0  0  0            999 V2000
    0.5226   -2.4086   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.0236   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7229   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.7032   -1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1183    0.3751   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969    0.9260   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1807   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8628   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.5526   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    3.5089   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.6994    0.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7669    2.8785    1.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4128    1.4637    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488    0.3526    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6689    0.1022    2.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0294   -0.5678    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -2.0593    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.8902    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.1881    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2204    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -2.9344    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0120    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5198    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.9761   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.5885   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5364    2.0977   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.3971   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.4197   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.7134   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.8381   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.4853   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.0760   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    4.1173   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4384    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    4.7615    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.8403    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    3.4495    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.1471    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5894    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.0395    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4929    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2827    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.5887    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -5.1483    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.8042    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4283    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    3.0965    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1635   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  9  7  1  0  0  0  0
 16 22  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 25  1  0  0  0  0
 13 12  1  0  0  0  0
 13 25  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 23 14  1  0  0  0  0
 25 26  1  1  0  0  0
 11 10  1  0  0  0  0
 13 38  1  1  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 23 24  2  0  0  0  0
 25  5  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  5 32  1  1  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5226   -2.4086   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.0236   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7229   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.7032   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.3751   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969    0.9260   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1807   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8628   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.5526   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    3.5089   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.6994    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8785    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.4637    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488    0.3526    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6689    0.1022    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.5678    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -2.0593    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.8902    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.1881    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2204    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -2.9344    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0120    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5198    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.9761   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.5885   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5364    2.0977   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.3971   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.4197   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.7134   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.8381   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.4853   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.0760   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    4.1173   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4384    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    4.7615    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.8403    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    3.4495    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.1471    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5894    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.0395    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4929    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2827    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.5887    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -5.1483    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.8042    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4283    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    3.0965    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1635   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
 15 16  1  0
  9  7  1  0
 16 22  1  0
  5  6  1  0
 11 12  1  0
  2  1  1  0
 10  9  2  0
 16 17  1  0
 17 18  1  0
  9 25  1  0
 13 12  1  0
 13 25  1  0
 22 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 23 14  1  0
 25 26  1  1
 11 10  1  0
 13 38  1  1
 14 15  1  0
  2  3  2  0
  7  6  1  0
  7  8  2  0
 13 14  1  0
 23 24  2  0
 25  5  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  1
 11 34  1  0
 11 35  1  0
 10 33  1  0
 12 36  1  0
 12 37  1  0
  5 32  1  1
  4 30  1  0
  4 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1652306212102593D          

 48 51  0  0  0  0            999 V2000
    0.5226   -2.4086   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.0236   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7229   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.7032   -1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1183    0.3751   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969    0.9260   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1807   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8628   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.5526   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    3.5089   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.6994    0.8218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7669    2.8785    1.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4128    1.4637    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488    0.3526    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6689    0.1022    2.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0294   -0.5678    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -2.0593    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.8902    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.1881    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2204    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -2.9344    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0120    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5198    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.9761   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.5885   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5364    2.0977   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.3971   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.4197   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.7134   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.8381   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.4853   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.0760   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    4.1173   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4384    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    4.7615    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.8403    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    3.4495    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.1471    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5894    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.0395    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4929    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2827    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.5887    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -5.1483    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.8042    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4283    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    3.0965    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1635   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  9  7  1  0  0  0  0
 16 22  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 25  1  0  0  0  0
 13 12  1  0  0  0  0
 13 25  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 23 14  1  0  0  0  0
 25 26  1  1  0  0  0
 11 10  1  0  0  0  0
 13 38  1  1  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 23 24  2  0  0  0  0
 25  5  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  5 32  1  1  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])C([H])=C2C(=O)O[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-11(21)8-17-20(2)14(4-3-5-15(20)19(23)26-17)13-9-16(25-18(13)22)12-6-7-24-10-12/h5-7,10,13-14,16-17H,3-4,8-9H2,1-2H3/t13-,14+,16-,17+,20-/m1/s1

> <INCHI_KEY>
OHWWUONSFYAWNR-BKFWEMOKSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.150257117270435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR,4S)-4-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-3a-methyl-3-(2-oxopropyl)-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.6002115143333335

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.038121802916326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885498143348283

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
91.2565

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S)-4-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-3a-methyl-3-(2-oxopropyl)-3,4,5,6-tetrahydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5226   -2.4086   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.0236   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7229   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.7032   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.3751   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969    0.9260   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1807   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8628   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.5526   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    3.5089   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.6994    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8785    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.4637    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488    0.3526    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6689    0.1022    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.5678    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -2.0593    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.8902    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.1881    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2204    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -2.9344    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0120    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5198    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.9761   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.5885   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5364    2.0977   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.3971   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.4197   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.7134   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.8381   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.4853   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.0760   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    4.1173   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4384    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    4.7615    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.8403    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    3.4495    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.1471    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5894    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.0395    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4929    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2827    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.5887    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -5.1483    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.8042    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4283    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    3.0965    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1635   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
 15 16  1  0
  9  7  1  0
 16 22  1  0
  5  6  1  0
 11 12  1  0
  2  1  1  0
 10  9  2  0
 16 17  1  0
 17 18  1  0
  9 25  1  0
 13 12  1  0
 13 25  1  0
 22 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 23 14  1  0
 25 26  1  1
 11 10  1  0
 13 38  1  1
 14 15  1  0
  2  3  2  0
  7  6  1  0
  7  8  2  0
 13 14  1  0
 23 24  2  0
 25  5  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  1
 11 34  1  0
 11 35  1  0
 10 33  1  0
 12 36  1  0
 12 37  1  0
  5 32  1  1
  4 30  1  0
  4 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  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       0.523  -2.409  -3.039  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.365  -2.024  -1.593  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.267  -2.723  -0.798  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.951  -0.703  -1.150  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.118   0.375  -1.267  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.097   0.926  -2.602  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.643   2.181  -2.569  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.934   2.863  -3.531  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.749   2.553  -1.140  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.545   3.509  -0.651  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.731   3.699   0.822  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.767   2.878   1.691  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.413   1.464   1.147  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.449   0.353   1.458  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.669   0.102   2.947  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.029  -0.568   2.989  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.968  -2.059   2.912  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.886  -2.890   1.755  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.835  -4.188   2.205  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.886  -4.220   3.560  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.971  -2.934   3.981  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.746   0.012   1.893  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.870   0.520   0.979  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.214   0.976  -0.097  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.069   1.589  -0.344  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.536   2.098  -0.365  0.00  0.00           C+0
HETATM   27  H   UNK     0       1.581  -2.397  -3.309  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.136  -3.420  -3.193  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.036  -1.713  -3.669  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.273  -0.838  -0.111  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.836  -0.485  -1.756  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.111  -0.076  -1.157  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.144   4.117  -1.325  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.764   3.438   1.077  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.610   4.761   1.065  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.154   2.840   2.712  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.168   3.450   1.775  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.470   1.147   1.724  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.087  -0.589   1.030  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.732   1.040   3.507  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.867  -0.493   3.397  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.552  -0.283   3.910  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.861  -2.589   0.716  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.764  -5.148   1.714  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.022  -2.804   5.054  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.194   1.428   0.201  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.628   3.096   0.076  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.941   2.163  -1.382  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   30   31                                             
CONECT    5    4    6   25   32                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11   33                                                  
CONECT   11   12   10   34   35                                             
CONECT   12   11   13   36   37                                             
CONECT   13   12   25   38   14                                             
CONECT   14   23   15   13   39                                             
CONECT   15   16   14   40   41                                             
CONECT   16   15   22   17   42                                             
CONECT   17   16   18   21                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   45                                                  
CONECT   22   16   23                                                       
CONECT   23   22   14   24                                                  
CONECT   24   23                                                            
CONECT   25    9   13   26    5                                             
CONECT   26   25   46   47   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    0.5226   -2.4086   -3.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.0236   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7229   -0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.7032   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.3751   -1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0969    0.9260   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    2.1807   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    2.8628   -3.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.5526   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    3.5089   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.6994    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    2.8785    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.4637    1.1465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4488    0.3526    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6689    0.1022    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.5678    2.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9679   -2.0593    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -2.8902    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.1881    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -4.2204    3.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -2.9344    3.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0120    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.5198    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    0.9761   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.5885   -0.3438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5364    2.0977   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.3971   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -3.4197   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.7134   -3.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.8381   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.4853   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.0760   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    4.1173   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    3.4384    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    4.7615    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.8403    2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    3.4495    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.1471    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.5894    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    1.0395    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.4929    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2827    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.5887    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -5.1483    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -2.8042    5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4283    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    3.0965    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    2.1635   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
 15 16  1  0
  9  7  1  0
 16 22  1  0
  5  6  1  0
 11 12  1  0
  2  1  1  0
 10  9  2  0
 16 17  1  0
 17 18  1  0
  9 25  1  0
 13 12  1  0
 13 25  1  0
 22 23  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 23 14  1  0
 25 26  1  1
 11 10  1  0
 13 38  1  1
 14 15  1  0
  2  3  2  0
  7  6  1  0
  7  8  2  0
 13 14  1  0
 23 24  2  0
 25  5  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 16 42  1  1
 11 34  1  0
 11 35  1  0
 10 33  1  0
 12 36  1  0
 12 37  1  0
  5 32  1  1
  4 30  1  0
  4 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

(3S,3aR,4S)-4-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-3a-methyl-3-(2-oxopropyl)-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one

Traditional Name

(3S,3aR,4S)-4-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-3a-methyl-3-(2-oxopropyl)-3,4,5,6-tetrahydro-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])C([H])=C2C(=O)O[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O6/c1-11(21)8-17-20(2)14(4-3-5-15(20)19(23)26-17)13-9-16(25-18(13)22)12-6-7-24-10-12/h5-7,10,13-14,16-17H,3-4,8-9H2,1-2H3/t13-,14+,16-,17+,20-/m1/s1

InChI Key

OHWWUONSFYAWNR-BKFWEMOKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Cylindrocolea kiaeri	JEOL database	Li, R. -J., et al, J. Nat. Prod. 76, 1700 (2013)

Chemical Taxonomy

Classification

Not classified

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	2.61	ALOGPS
logP	2.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.04	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.26 m³·mol⁻¹	ChemAxon
Polarizability	36.15 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Li, R. -J., et al. (2013). Li, R. -J., et al, J. Nat. Prod. 76, 1700 (2013). J. Nat. Prod..

Showing NP-Card for cephaloziellin E (NP0043654)

MOL for NP0043654 (cephaloziellin E)

3D MOL for NP0043654 (cephaloziellin E)

3D SDF for NP0043654 (cephaloziellin E)

3D-SDF for NP0043654 (cephaloziellin E)

PDB for NP0043654 (cephaloziellin E)

3D PDB for NP0043654 (cephaloziellin E)

SMILES for NP0043654 (cephaloziellin E)

INCHI for NP0043654 (cephaloziellin E)

Structure for NP0043654 (cephaloziellin E)

3D Structure for NP0043654 (cephaloziellin E)