NP-MRD: Showing NP-Card for Peridinin (NP0065949)

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Record Information

Version

2.0

Created at

2022-04-28 10:07:37 UTC

Updated at

2022-04-28 10:07:37 UTC

NP-MRD ID

NP0065949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peridinin

Description

Peridinin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Thus, peridinin is considered to be an isoprenoid lipid molecule. Peridinin is found in Amphidinium carterae, Botrylloides violaceus, Clavularia viridis, Corbicula japonica , Lingulodinium polyedra, Gymnodinium catenatum, Heterosigma akashiwo, Magallana gigas, Peridinium balticum UTEX 1563., Peridinium bipes, Thoracosphaera heimii and Tovellia sanguinea. Peridinin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 05041409372D          

 58 61  0  0  1  0            999 V2000
   -4.9456   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7162   -2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973   -3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -3.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268   -4.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740   -2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4552   -4.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7389   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5415   -3.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0341   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015   -4.3408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8763   -4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1629   -5.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2951   -2.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -5.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -3.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194   -5.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -2.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -5.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6277   -2.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 19 18  2  0  0  0  0
 26  1  1  0  0  0  0
 26 14  2  0  0  0  0
 26 16  1  0  0  0  0
 27  2  1  0  0  0  0
 27 15  2  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 17  2  0  0  0  0
 34 29  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 24  1  0  0  0  0
 35 33  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36 22  1  0  0  0  0
 37  8  1  1  0  0  0
 37 25  1  0  0  0  0
 37 33  1  0  0  0  0
 38  9  1  1  0  0  0
 38 23  1  0  0  0  0
 39 19  1  1  0  0  0
 39 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 28  2  0  0  0  0
 30 41  1  1  0  0  0
 42 34  2  0  0  0  0
 37 43  1  6  0  0  0
 44 28  1  0  0  0  0
 32 44  1  1  0  0  0
 45 31  1  0  0  0  0
 45 34  1  0  0  0  0
 46 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 10  1  0  0  0  0
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 54 18  1  0  0  0  0
 55 19  1  0  0  0  0
 56 20  1  0  0  0  0
 30 57  1  6  0  0  0
 32 58  1  6  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   13.4974   -0.4455   -2.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    0.4969   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6562    1.7058   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3074    0.0526   -1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    0.9538   -1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0830    0.7549   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.4519   -1.5436 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9842   -0.3996   -2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9863   -1.7474   -1.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -0.1852   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -0.9927    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274   -1.8250    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -1.5553    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -1.8651   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -1.0235    2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.6892    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -0.1566    3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.1123    3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.3598    3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.1772    2.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    0.4613    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9684    3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.2361    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468    0.4254    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.1999    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7455    0.3710    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9706    0.5825    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2085   -1.8383    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5918   -1.4325   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    0.8685    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203    1.2125    3.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.8298    2.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    0.8650    0.6867 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6453    0.4955    2.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    2.1118    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377    0.9171    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4412   -0.2617   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507   -1.4936   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5149   -0.8482    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2208    2.6638    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382    1.7086    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624   -0.0432    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 11 10  2  0
 10  7  1  0
  7  8  1  6
  7  9  1  0
  7  6  1  0
  6  5  1  0
  5 46  1  0
 46 43  1  0
 43 44  1  0
 43 45  1  1
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 12 13  1  0
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 15 16  1  0
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M  END

  Mrv0541 05041409372D          

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 38  9  1  1  0  0  0
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 45 31  1  0  0  0  0
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 54 18  1  0  0  0  0
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 56 20  1  0  0  0  0
 30 57  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0065949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C=C1C(C)(C)C[C@@]([H])(C[C@@]1(C)O)OC(C)=O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C1/OC(=O)C(=C1)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C

> <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/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1

> <INCHI_KEY>
UYRDHEJRPVSJFM-VSWVFQEASA-N

> <FORMULA>
C39H50O7

> <MOLECULAR_WEIGHT>
630.8101

> <EXACT_MASS>
630.355653954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.37968595974327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1S,4S,6R)-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>
188.69930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peridinin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   11   12   47                                                  
CONECT   11   10   13   48                                                  
CONECT   12   10   14   49                                                  
CONECT   13   11   15   50                                                  
CONECT   14   12   26   51                                                  
CONECT   15   13   27   52                                                  
CONECT   16   17   26   53                                                  
CONECT   17   16   33                                                       
CONECT   18   19   29   54                                                  
CONECT   19   18   39   55                                                  
CONECT   20   27   31   56                                                  
CONECT   21   29   31                                                       
CONECT   22   30   36                                                       
CONECT   23   30   38                                                       
CONECT   24   32   35                                                       
CONECT   25   32   37                                                       
CONECT   26    1   14   16                                                  
CONECT   27    2   15   20                                                  
CONECT   28    3   40   44                                                  
CONECT   29   18   21   34                                                  
CONECT   30   22   23   41   57                                             
CONECT   31   20   21   45                                                  
CONECT   32   24   25   44   58                                             
CONECT   33   17   35   37                                                  
CONECT   34   29   42   45                                                  
CONECT   35    4    5   24   33                                             
CONECT   36    6    7   22   39                                             
CONECT   37    8   25   33   43                                             
CONECT   38    9   23   39   46                                             
CONECT   39   19   36   38   46                                             
CONECT   40   28                                                            
CONECT   41   30                                                            
CONECT   42   34                                                            
CONECT   43   37                                                            
CONECT   44   28   32                                                       
CONECT   45   31   34                                                       
CONECT   46   38   39                                                       
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₇

Average Mass

630.8101 Da

Monoisotopic Mass

630.35565 Da

IUPAC Name

(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1S,4S,6R)-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

Traditional Name

peridinin

CAS Registry Number

Not Available

SMILES

[H]C(=C=C1C(C)(C)C[C@@]([H])(C[C@@]1(C)O)OC(C)=O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C1/OC(=O)C(=C1)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C

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/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1

InChI Key

UYRDHEJRPVSJFM-VSWVFQEASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Amphidinium carterae	LOTUS Database	35616633
Botrylloides violaceus	LOTUS Database	35616633
Clavularia viridis	LOTUS Database	35616633
Corbicula japonica	Plant	KNApSAcK
Gonyaulax polyedra	LOTUS Database	35616633
Gymnodinium catenatum	LOTUS Database	35616633
Heterosigma akashiwo	LOTUS Database	35616633
Magallana gigas	LOTUS Database	35616633
Peridinium balticum UTEX 1563.	Chromalveolata	KNApSAcK
Peridinium bipes	Chromalveolata	KNApSAcK
Thoracosphaera heimii	LOTUS Database	35616633
Tovellia sanguinea	LOTUS Database	35616633

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

C40 isoprenoids (tetraterpenes) (LMPR01070007 )

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	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	73.38 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

External Links

HMDB ID

Not Available

DrugBank ID

DB03001

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Peridinin

METLIN ID

Not Available

PubChem Compound

5289155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peridinin (NP0065949)

MOL for NP0065949 (Peridinin)

3D MOL for NP0065949 (Peridinin)

3D SDF for NP0065949 (Peridinin)

3D-SDF for NP0065949 (Peridinin)

PDB for NP0065949 (Peridinin)

3D PDB for NP0065949 (Peridinin)

SMILES for NP0065949 (Peridinin)

INCHI for NP0065949 (Peridinin)

Structure for NP0065949 (Peridinin)

3D Structure for NP0065949 (Peridinin)