NP-MRD: Showing NP-Card for zooxanthellactone (NP0024706)

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Record Information

Version

2.0

Created at

2021-06-19 17:01:15 UTC

Updated at

2021-06-29 23:49:12 UTC

NP-MRD ID

NP0024706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zooxanthellactone

Provided By

JEOL Database JEOL Logo

Description

zooxanthellactone is found in Symbiodinium sp. zooxanthellactone was first documented in 2004 (PMID: 15118313). Based on a literature review very few articles have been published on Zooxanthellactone (PMID: 26828369).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119013D          

 54 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119013D          

 54 54  0  0  0  0            999 V2000
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    2.9197   -4.2454   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -2.2398   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -2.8974   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.7033   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.5253   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.1956   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    2.4117   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    3.1774   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    4.0979   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.4911    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    4.0760   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    3.1515    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 19 18  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 18 17  2  0  0  0  0
 10  9  2  0  0  0  0
 19 24  1  0  0  0  0
  9  8  1  0  0  0  0
 17 16  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  2  0  0  0  0
 16 15  2  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  2  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 19 50  1  6  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 18 49  1  0  0  0  0
 17 48  1  0  0  0  0
 16 47  1  0  0  0  0
 15 46  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 13 43  1  0  0  0  0
 12 42  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 39  1  0  0  0  0
  9 38  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  7 35  1  0  0  0  0
  6 34  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 31  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  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>
NP0024706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(\[H])=C(/[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])=C(/[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(23)24-21/h3-4,6-7,9-10,12-13,15-18,21H,2,5,8,11,14,19-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

> <INCHI_KEY>
WCLSJZFZJIIXNP-HBUOOPIGSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.48

> <EXACT_MASS>
326.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19812156563901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1E,3Z,6Z,9Z,12Z,15Z)-octadeca-1,3,6,9,12,15-hexaen-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.186124885333333

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053393044249254

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.41250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1E,3Z,6Z,9Z,12Z,15Z)-octadeca-1,3,6,9,12,15-hexaen-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
    3.1018    1.9966    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    2.0294    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8457    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.4076    3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.9928    3.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.5506    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.3449    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.0767    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -2.5083    1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -3.6064    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -3.6765   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -4.2078   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -3.7229   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.5571   -2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.4295   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.1433   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.4516   -2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.7611   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.4503   -1.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4191    3.1192   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    3.1917    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.9671   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.4424   -0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    1.5376   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    3.0066    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.5026    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    1.4420    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.0052    3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.4785    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    3.9187    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    3.1552    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.3000    3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.9476    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.9900    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.5738    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.9907    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.6130    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -2.6529    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -4.5711    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.7085   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.3649   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -5.0950   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -4.2454   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -2.2398   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -2.8974   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.7033   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.5253   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.1956   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    2.4117   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    3.1774   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    4.0979   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.4911    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    4.0760   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    3.1515    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 19 18  1  0
 12 11  1  0
 11 10  1  0
 18 17  2  0
 10  9  2  0
 19 24  1  0
  9  8  1  0
 17 16  1  0
  8  7  1  0
 19 20  1  0
  7  6  2  0
 16 15  2  0
  6  5  1  0
 20 21  1  0
  5  4  1  0
 15 14  1  0
  4  3  2  0
 21 22  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 22 24  1  0
 22 23  2  0
 19 50  1  6
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 18 49  1  0
 17 48  1  0
 16 47  1  0
 15 46  1  0
 14 44  1  0
 14 45  1  0
 13 43  1  0
 12 42  1  0
 11 40  1  0
 11 41  1  0
 10 39  1  0
  9 38  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  0
  6 34  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  0
  3 30  1  0
  2 28  1  0
  2 29  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       3.102   1.997   1.664  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.666   2.029   3.121  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.418   2.846   3.302  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.188   2.408   3.621  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.252   0.993   3.867  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.257   0.551   2.842  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.075  -0.345   1.856  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.188  -1.077   1.506  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.118  -2.508   1.950  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.060  -3.606   1.177  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.004  -3.676  -0.324  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.292  -4.208  -0.887  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.000  -3.723  -1.921  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.662  -2.557  -2.807  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.638  -1.430  -2.625  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.389  -0.143  -2.330  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.093   0.452  -2.103  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.930   1.761  -1.853  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.380   2.450  -1.593  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.419   3.119  -0.236  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.899   3.192   0.040  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.398   1.967  -0.664  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.486   1.442  -0.485  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.480   1.538  -1.577  0.00  0.00           O+0
HETATM   25  H   UNK     0       3.262   3.007   1.272  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.351   1.503   1.040  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.040   1.442   1.563  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.547   1.005   3.484  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.462   2.478   3.726  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.548   3.919   3.162  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.598   3.155   3.722  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.590   0.300   3.923  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.728   0.948   4.854  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.249   0.990   2.941  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.928  -0.574   1.215  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.352  -0.991   0.429  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.065  -0.613   1.969  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.135  -2.653   3.030  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.027  -4.571   1.683  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.264  -2.708  -0.753  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.804  -4.365  -0.599  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.686  -5.095  -0.391  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.920  -4.245  -2.183  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.626  -2.240  -2.670  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.727  -2.897  -3.849  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.682  -1.703  -2.777  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.246   0.525  -2.254  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.220  -0.196  -2.129  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.802   2.412  -1.834  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.562   3.177  -2.394  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.070   4.098  -0.222  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.062   2.491   0.522  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.356   4.076  -0.414  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.114   3.151   1.110  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1   28   29                                             
CONECT    3    4    2   30                                                  
CONECT    4    5    3   31                                                  
CONECT    5    6    4   32   33                                             
CONECT    6    7    5   34                                                  
CONECT    7    8    6   35                                                  
CONECT    8    9    7   36   37                                             
CONECT    9   10    8   38                                                  
CONECT   10   11    9   39                                                  
CONECT   11   12   10   40   41                                             
CONECT   12   13   11   42                                                  
CONECT   13   12   14   43                                                  
CONECT   14   15   13   44   45                                             
CONECT   15   16   14   46                                                  
CONECT   16   17   15   47                                                  
CONECT   17   18   16   48                                                  
CONECT   18   19   17   49                                                  
CONECT   19   18   24   20   50                                             
CONECT   20   19   21   51   52                                             
CONECT   21   20   22   53   54                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   19   22                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

RDKit          3D

54 54  0  0  0  0  0  0  0  0999 V2000
    3.1018    1.9966    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    2.0294    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.8457    3.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.4076    3.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.9928    3.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.5506    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.3449    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.0767    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -2.5083    1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -3.6064    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -3.6765   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -4.2078   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -3.7229   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.5571   -2.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -1.4295   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -0.1433   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.4516   -2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.7611   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.4503   -1.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4191    3.1192   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    3.1917    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    1.9671   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.4424   -0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    1.5376   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    3.0066    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.5026    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    1.4420    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.0052    3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.4785    3.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    3.9187    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    3.1552    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.3000    3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.9476    4.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.9900    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.5738    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -0.9907    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.6130    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -2.6529    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -4.5711    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.7085   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.3649   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -5.0950   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -4.2454   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -2.2398   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -2.8974   -3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.7033   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.5253   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.1956   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    2.4117   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    3.1774   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    4.0979   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.4911    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    4.0760   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    3.1515    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 19 18  1  0
 12 11  1  0
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  9  8  1  0
 17 16  1  0
  8  7  1  0
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  7  6  2  0
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  6  5  1  0
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  5  4  1  0
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  4  3  2  0
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  3  2  1  0
 14 13  1  0
  2  1  1  0
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 22 23  2  0
 19 50  1  6
 20 51  1  0
 20 52  1  0
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 21 54  1  0
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 11 41  1  0
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  9 38  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  0
  6 34  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  0
  3 30  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Mass

326.4800 Da

Monoisotopic Mass

326.22458 Da

IUPAC Name

(5S)-5-[(1E,3Z,6Z,9Z,12Z,15Z)-octadeca-1,3,6,9,12,15-hexaen-1-yl]oxolan-2-one

Traditional Name

(5S)-5-[(1E,3Z,6Z,9Z,12Z,15Z)-octadeca-1,3,6,9,12,15-hexaen-1-yl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/[H])[C@@]1([H])OC(=O)C([H])([H])C1([H])[H])=C(/[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(23)24-21/h3-4,6-7,9-10,12-13,15-18,21H,2,5,8,11,14,19-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

InChI Key

WCLSJZFZJIIXNP-HBUOOPIGSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Symbiodinium sp.	JEOL database	Onodera, K., et al, Biosci. Biotechnol. Biochem. 68, 848 (2004)

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	6.4	ALOGPS
logP	6.19	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	38.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10480331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21777807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Primdahl KG, Stenstrom Y, Hansen TV, Vik A: Synthesis of 5-(S)-HETE, 5-(S)-HEPE and (+)-zooxanthellactone: Three hydroxylated polyunsaturated fatty acid metabolites. Chem Phys Lipids. 2016 Mar;196:1-4. doi: 10.1016/j.chemphyslip.2015.12.005. Epub 2016 Jan 29. [PubMed:26828369 ]
Onodera K, Fukatsu T, Kawai N, Yoshioka Y, Okamoto T, Nakamura H, Ojika M: Zooxanthellactone, a novel gamma-lactone-type oxylipine from dinoflagellates of Symbiodinium sp.: structure, distribution, and biological activity. Biosci Biotechnol Biochem. 2004 Apr;68(4):848-52. doi: 10.1271/bbb.68.848. [PubMed:15118313 ]
Onodera, K., et al. (2004). Onodera, K., et al, Biosci. Biotechnol. Biochem. 68, 848 (2004). Biosci. Biotech. Biochem..

Showing NP-Card for zooxanthellactone (NP0024706)

MOL for NP0024706 (zooxanthellactone)

3D MOL for NP0024706 (zooxanthellactone)

3D SDF for NP0024706 (zooxanthellactone)

3D-SDF for NP0024706 (zooxanthellactone)

PDB for NP0024706 (zooxanthellactone)

3D PDB for NP0024706 (zooxanthellactone)

SMILES for NP0024706 (zooxanthellactone)

INCHI for NP0024706 (zooxanthellactone)

Structure for NP0024706 (zooxanthellactone)

3D Structure for NP0024706 (zooxanthellactone)