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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:42:02 UTC

Update Date

2021-09-26 23:11:56 UTC

HMDB ID

HMDB0256341

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Peridinin

Description

3-hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 3-hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Peridinin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Peridinin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004181500062D          

 46 49  0  0  0  0            999 V2000
    4.0194  -14.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332  -13.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006  -13.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795  -13.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933  -12.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396  -12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534  -11.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603  -11.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917  -10.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208  -10.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346  -10.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -9.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -8.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -7.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -5.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745  -11.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741  -10.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975  -11.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607  -12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 13 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

HMDB0256341
     RDKit          3D
Peridinin
 96 99  0  0  0  0  0  0  0  0999 V2000
   11.6414    3.0594    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    1.9929    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.8124   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.1545   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082    0.1246   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084   -1.1670   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.5610    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -1.4400    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -3.0175   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.6890   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.0633    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8287    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.3350    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.3762    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.4009    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.0142    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.9604    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.4361   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.2942   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.6715    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.4069    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.2692    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.5815   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2369    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.2785   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -0.1709    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993   -0.2437    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7265   -0.3046    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1203   -0.3786   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8820   -0.8488    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7806   -1.6037   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510   -2.8886   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -1.7451   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8916   -0.5226   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0296   -0.4707    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7963    0.8596   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8286   -0.9625    3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8751    0.3791   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -1.5013   -2.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    0.4268   -2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    3.8988    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7026   -1.9773   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9880    1.8302    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9871    1.4929   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
M  END


  Mrv1533004181500062D          

 46 49  0  0  0  0            999 V2000
    4.0194  -14.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332  -13.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006  -13.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795  -13.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933  -12.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396  -12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534  -11.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603  -11.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917  -10.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208  -10.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346  -10.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -9.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -9.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -8.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -7.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148   -6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -5.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -5.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745  -11.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741  -10.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975  -11.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607  -12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 13 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC34OC3(C)CC(O)CC4(C)C)=C2)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3

> <INCHI_KEY>
UYRDHEJRPVSJFM-UHFFFAOYSA-N

> <FORMULA>
C39H50O7

> <MOLECULAR_WEIGHT>
630.822

> <EXACT_MASS>
630.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.15028642599827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
5.2508374

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175459453826114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03771957328106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022049837034

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
188.69930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256341
     RDKit          3D
Peridinin
 96 99  0  0  0  0  0  0  0  0999 V2000
   11.6414    3.0594    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    1.9929    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.8124   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.1545   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082    0.1246   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084   -1.1670   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.5610    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -1.4400    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -3.0175   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.6890   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.0633    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8287    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.3350    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.3762    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.4009    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.0142    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.9604    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    1.4361   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.2942   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.6715    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.4069    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.2692    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.5815   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2369    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.2785   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1903   -0.1709    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993   -0.2437    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7265   -0.3046    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1203   -0.3786   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8820   -0.8488    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7806   -1.6037   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510   -2.8886   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -1.7451   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8916   -0.5226   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0296   -0.4707    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1959    0.6834   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7963    0.8596   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0078    1.3558   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6866    1.9535    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -0.5041    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286   -0.9625    3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.2535    1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -0.3935   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    0.3791   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -1.5013   -2.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    0.4268   -2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    3.8988    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    3.4751    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463    2.7536    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4065    0.2044   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7026   -1.9773   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1257   -1.1967    0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -2.0809    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614   -0.3750    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911   -1.7123    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -3.6215    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -3.4135    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991   -3.1857   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    1.8302    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    0.0079    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.2171    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -1.4610    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.0547    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.4681   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.4410    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    1.9141   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.6540   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.3401    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.2448    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3626    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.4549    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    0.9700   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914    0.6016   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -0.7048    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4053    0.1173   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6116   -3.8001    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -2.8615    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2997   -3.0356   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9268   -1.8122   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5884   -2.6483   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9248   -0.6397   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1810    0.4583    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8329    1.5632   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3088    0.7121   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7259    2.0704   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7955    0.5402   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    1.9600   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1788    2.8296   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6867    2.2720    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0390    1.6374    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.2763   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.4942   -3.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    1.3523   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -1.9346   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7391    0.2311   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    1.4929   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 26 40  1  0
 40 41  2  0
 40 42  1  0
 10 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46  5  1  0
 42 24  1  0
 31 29  1  0
 37 29  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       7.503 -27.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.342 -25.719   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.588 -24.813   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.935 -25.092   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.774 -23.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.367 -22.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.206 -21.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.726 -21.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.531 -20.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.452 -20.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.291 -18.966   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.130 -17.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.723 -16.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.562 -15.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.156 -14.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.995 -13.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.588 -12.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.427 -10.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.980 -10.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.141  -8.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.105  -7.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.548  -8.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.709  -6.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.043  -5.875   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.722  -4.368   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.753  -3.224   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.191  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.565  -5.614   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.119   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.946  -3.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.500  -3.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.477 -17.713   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.859 -21.124   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.232 -19.630   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.395 -21.231   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.020 -22.655   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   39                                             
CONECT   32   31   33                                                       
CONECT   33   32   31   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   13                                                            
CONECT   43   10   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0256341
HETATM    1  C1  UNL     1      11.641   3.059   1.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.514   1.993   0.070  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.497   1.812  -0.738  1.00  0.00           O  
HETATM    4  O2  UNL     1      10.451   1.154  -0.092  1.00  0.00           O  
HETATM    5  C3  UNL     1      10.408   0.125  -1.073  1.00  0.00           C  
HETATM    6  C4  UNL     1      10.408  -1.167  -0.350  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.046  -1.561   0.223  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.134  -1.440   1.710  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.749  -3.017  -0.115  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.101  -0.689  -0.424  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.243  -0.063   0.283  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.587   0.829   0.980  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.487   0.335   1.679  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.786  -0.376   3.004  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.242   0.401   1.345  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.672   1.014   0.138  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.342   0.960   0.044  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.483   1.436  -0.962  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.118   1.294  -0.844  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.414   0.671   0.321  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.626   0.407   0.633  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.775  -0.269   2.012  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.811   0.582  -0.174  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.988   0.237   0.372  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.296   0.278  -0.159  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.190  -0.171   0.779  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.599  -0.244   0.469  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.727  -0.305   0.229  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.120  -0.379  -0.071  1.00  0.00           C  
HETATM   30  O3  UNL     1     -10.882  -0.849   1.055  1.00  0.00           O  
HETATM   31  C28 UNL     1     -10.781  -1.604  -0.118  1.00  0.00           C  
HETATM   32  C29 UNL     1      -9.951  -2.889  -0.023  1.00  0.00           C  
HETATM   33  C30 UNL     1     -12.058  -1.745  -0.858  1.00  0.00           C  
HETATM   34  C31 UNL     1     -12.892  -0.523  -0.519  1.00  0.00           C  
HETATM   35  O4  UNL     1     -13.030  -0.471   0.864  1.00  0.00           O  
HETATM   36  C32 UNL     1     -12.196   0.683  -1.075  1.00  0.00           C  
HETATM   37  C33 UNL     1     -10.796   0.860  -0.624  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.008   1.356  -1.853  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.687   1.953   0.429  1.00  0.00           C  
HETATM   40  C36 UNL     1      -5.393  -0.504   1.941  1.00  0.00           C  
HETATM   41  O5  UNL     1      -5.829  -0.962   3.058  1.00  0.00           O  
HETATM   42  O6  UNL     1      -4.073  -0.253   1.677  1.00  0.00           O  
HETATM   43  C37 UNL     1       8.079  -0.394  -1.849  1.00  0.00           C  
HETATM   44  C38 UNL     1       6.875   0.379  -2.276  1.00  0.00           C  
HETATM   45  O7  UNL     1       8.217  -1.501  -2.660  1.00  0.00           O  
HETATM   46  C39 UNL     1       9.369   0.427  -2.071  1.00  0.00           C  
HETATM   47  H1  UNL     1      10.989   3.899   0.749  1.00  0.00           H  
HETATM   48  H2  UNL     1      12.656   3.475   1.141  1.00  0.00           H  
HETATM   49  H3  UNL     1      11.246   2.754   2.059  1.00  0.00           H  
HETATM   50  H4  UNL     1      11.406   0.204  -1.605  1.00  0.00           H  
HETATM   51  H5  UNL     1      10.703  -1.977  -1.049  1.00  0.00           H  
HETATM   52  H6  UNL     1      11.126  -1.197   0.498  1.00  0.00           H  
HETATM   53  H7  UNL     1       9.967  -2.081   2.074  1.00  0.00           H  
HETATM   54  H8  UNL     1       9.361  -0.375   1.966  1.00  0.00           H  
HETATM   55  H9  UNL     1       8.191  -1.712   2.221  1.00  0.00           H  
HETATM   56  H10 UNL     1       9.666  -3.621   0.132  1.00  0.00           H  
HETATM   57  H11 UNL     1       7.936  -3.414   0.573  1.00  0.00           H  
HETATM   58  H12 UNL     1       8.399  -3.186  -1.130  1.00  0.00           H  
HETATM   59  H13 UNL     1       6.988   1.830   0.938  1.00  0.00           H  
HETATM   60  H14 UNL     1       6.706   0.008   3.445  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.969  -0.217   3.718  1.00  0.00           H  
HETATM   62  H16 UNL     1       5.929  -1.461   2.780  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.471  -0.055   2.024  1.00  0.00           H  
HETATM   64  H18 UNL     1       4.251   1.468  -0.605  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.862   0.441   0.917  1.00  0.00           H  
HETATM   66  H20 UNL     1       1.818   1.914  -1.854  1.00  0.00           H  
HETATM   67  H21 UNL     1      -0.528   1.654  -1.611  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.314   0.340   1.136  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.210  -1.245   1.942  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.720  -0.363   2.458  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.263   0.455   2.663  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.793   0.970  -1.168  1.00  0.00           H  
HETATM   73  H27 UNL     1      -5.591   0.602  -1.134  1.00  0.00           H  
HETATM   74  H28 UNL     1      -7.905  -0.705   1.763  1.00  0.00           H  
HETATM   75  H29 UNL     1      -8.405   0.117  -1.114  1.00  0.00           H  
HETATM   76  H30 UNL     1     -10.612  -3.800   0.032  1.00  0.00           H  
HETATM   77  H31 UNL     1      -9.362  -2.862   0.933  1.00  0.00           H  
HETATM   78  H32 UNL     1      -9.300  -3.036  -0.907  1.00  0.00           H  
HETATM   79  H33 UNL     1     -11.927  -1.812  -1.953  1.00  0.00           H  
HETATM   80  H34 UNL     1     -12.588  -2.648  -0.460  1.00  0.00           H  
HETATM   81  H35 UNL     1     -13.925  -0.640  -0.927  1.00  0.00           H  
HETATM   82  H36 UNL     1     -13.181   0.458   1.137  1.00  0.00           H  
HETATM   83  H37 UNL     1     -12.833   1.563  -0.748  1.00  0.00           H  
HETATM   84  H38 UNL     1     -12.309   0.712  -2.200  1.00  0.00           H  
HETATM   85  H39 UNL     1     -10.726   2.070  -2.349  1.00  0.00           H  
HETATM   86  H40 UNL     1      -9.795   0.540  -2.518  1.00  0.00           H  
HETATM   87  H41 UNL     1      -9.139   1.960  -1.568  1.00  0.00           H  
HETATM   88  H42 UNL     1     -10.179   2.830  -0.002  1.00  0.00           H  
HETATM   89  H43 UNL     1     -11.687   2.272   0.782  1.00  0.00           H  
HETATM   90  H44 UNL     1     -10.039   1.637   1.294  1.00  0.00           H  
HETATM   91  H45 UNL     1       5.990  -0.276  -2.045  1.00  0.00           H  
HETATM   92  H46 UNL     1       6.871   0.494  -3.399  1.00  0.00           H  
HETATM   93  H47 UNL     1       6.778   1.352  -1.821  1.00  0.00           H  
HETATM   94  H48 UNL     1       7.365  -1.935  -2.875  1.00  0.00           H  
HETATM   95  H49 UNL     1       9.739   0.231  -3.094  1.00  0.00           H  
HETATM   96  H50 UNL     1       8.987   1.493  -1.984  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   46   50
CONECT    6    7   51   52
CONECT    7    8    9   10
CONECT    8   53   54   55
CONECT    9   56   57   58
CONECT   10   11   11   43
CONECT   11   12   12
CONECT   12   13   59
CONECT   13   14   15   15
CONECT   14   60   61   62
CONECT   15   16   63
CONECT   16   17   17   64
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   23
CONECT   22   69   70   71
CONECT   23   24   24   72
CONECT   24   25   42
CONECT   25   26   26   73
CONECT   26   27   40
CONECT   27   28   28   74
CONECT   28   29   75
CONECT   29   30   31   37
CONECT   30   31
CONECT   31   32   33
CONECT   32   76   77   78
CONECT   33   34   79   80
CONECT   34   35   36   81
CONECT   35   82
CONECT   36   37   83   84
CONECT   37   38   39
CONECT   38   85   86   87
CONECT   39   88   89   90
CONECT   40   41   41   42
CONECT   43   44   45   46
CONECT   44   91   92   93
CONECT   45   94
CONECT   46   95   96
END

HMDB0256341
     RDKit          3D
Peridinin
 96 99  0  0  0  0  0  0  0  0999 V2000
   11.6414    3.0594    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    1.9929    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.8124   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.1545   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082    0.1246   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084   -1.1670   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -1.5610    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -1.4400    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7495   -3.0175   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013   -0.6890   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.0633    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8287    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.3350    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.3762    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.4009    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.0142    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.9604    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3617   -2.8615    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2997   -3.0356   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9268   -1.8122   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₃₉H₅₀O₇

Average Molecular Weight

630.822

Monoisotopic Molecular Weight

630.35565395

IUPAC Name

Traditional Name

3-hydroxy-4-(10-{[4-(2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl)-5-oxofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC34OC3(C)CC(O)CC4(C)C)=C2)C(C)(O)C1

InChI Identifier

InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3

InChI Key

UYRDHEJRPVSJFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Oxepane
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256341)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.05	ALOGPS
logP	5.25	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.7 m³·mol⁻¹	ChemAxon
Polarizability	73.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	273.767	30932474
DeepCCS	[M+Na]+	248.224	30932474
AllCCS	[M+H]+	261.0	32859911
AllCCS	[M+H-H2O]+	259.7	32859911
AllCCS	[M+NH4]+	262.2	32859911
AllCCS	[M+Na]+	262.6	32859911
AllCCS	[M-H]-	247.8	32859911
AllCCS	[M+Na-2H]-	252.6	32859911
AllCCS	[M+HCOO]-	258.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peridinin	CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC34OC3(C)CC(O)CC4(C)C)=C2)C(C)(O)C1	6552.2	Standard polar	33892256
Peridinin	CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC34OC3(C)CC(O)CC4(C)C)=C2)C(C)(O)C1	4587.9	Standard non polar	33892256
Peridinin	CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2OC(=O)C(C=CC34OC3(C)CC(O)CC4(C)C)=C2)C(C)(O)C1	4954.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peridinin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

434332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

496108

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Peridinin (HMDB0256341)

MOL for HMDB0256341 (Peridinin)

3D MOL for HMDB0256341 (Peridinin)

3D SDF for HMDB0256341 (Peridinin)

3D-SDF for HMDB0256341 (Peridinin)

PDB for HMDB0256341 (Peridinin)

3D PDB for HMDB0256341 (Peridinin)

SMILES for HMDB0256341 (Peridinin)

INCHI for HMDB0256341 (Peridinin)

Structure for HMDB0256341 (Peridinin)

3D Structure for HMDB0256341 (Peridinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra