NP-MRD: Showing NP-Card for Pectenotoxin 7 (NP0335966)

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Record Information

Version

2.0

Created at

2024-09-11 04:05:45 UTC

Updated at

2024-09-11 04:05:45 UTC

NP-MRD ID

NP0335966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pectenotoxin 7

Description

Pectenotoxin 7 belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. Based on a literature review very few articles have been published on Pectenotoxin 7.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306372D          

 63 71  0  0  0  0            999 V2000
   -1.0883    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -1.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403   -2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 41  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 52  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 52 59  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 54 60  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END


  Mrv2104 05262306372D          

 63 71  0  0  0  0            999 V2000
   -1.0883    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8957   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8957   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8852   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -1.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5209   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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 52 59  1  0  0  0  0
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 54 60  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C(O)=O)O4)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+

> <INCHI_KEY>
IJSPTHZVVHPQQN-NHXXOZDJNA-N

> <FORMULA>
C47H68O16

> <MOLECULAR_WEIGHT>
889.045

> <EXACT_MASS>
888.45073611

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.47374985914226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_LOGP>
4.828052511666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.218250856536692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5202906966902696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6547845603433475

> <JCHEM_POLAR_SURFACE_AREA>
215.19999999999996

> <JCHEM_REFRACTIVITY>
222.5780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.031   2.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.031   0.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.699  -0.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.630   0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.630   2.262   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.699   3.030   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.718   1.174   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.089   1.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.847   3.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.323   3.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.423   1.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.758   1.872   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.092   1.102   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.234   2.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.603   3.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.066   3.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.004   0.799   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.670   0.029   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.339   0.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.384  -3.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.923  -3.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.398  -1.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.151  -0.915   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.903  -1.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.486  -2.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.831  -3.112   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.601  -2.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.336  -3.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.778  -4.547   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.318  -4.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.004  -2.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.672  -3.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.340  -2.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.992  -3.068   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.324  -2.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.656  -3.068   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.988  -2.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.248  -4.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.672  -4.608   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.992  -4.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.386  -0.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.926  -0.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.483  -2.183   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.289  -3.145   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.366   3.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.700   2.262   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.366   4.572   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.035   3.030   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.700   0.722   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.423  -0.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.384   4.875   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.971  -2.563   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.306  -1.793   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.640  -2.563   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.640  -4.105   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.306  -4.875   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.971  -4.105   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.306  -0.253   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.971  -1.023   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.975  -1.793   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.670   2.960   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.975  -2.509   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.089  -4.395   0.000  0.00  0.00           O+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    8   12   50                                                  
CONECT   12   11   13   16   61                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   51                                                  
CONECT   16   12   15                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17   24                                                       
CONECT   19   17   22                                                       
CONECT   20   21   24                                                       
CONECT   21   20   22                                                       
CONECT   22   19   21   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   18   20   23   26                                             
CONECT   25   22   62   63                                                  
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31   38                                             
CONECT   29   28   30                                                       
CONECT   30   26   29                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   41   44                                                  
CONECT   38   28                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41   37   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   37   43                                                       
CONECT   45    1   46   47                                                  
CONECT   46   45   48   49                                                  
CONECT   47   45                                                            
CONECT   48   46                                                            
CONECT   49   41   46                                                       
CONECT   50   11                                                            
CONECT   51   15                                                            
CONECT   52   43   53   57   59                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   52   56                                                       
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   54                                                            
CONECT   61   12                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₈O₁₆

Average Mass

889.0450 Da

Monoisotopic Mass

888.45074 Da

IUPAC Name

(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C(O)=O)O4)C1O

InChI Identifier

InChI=1/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+

InChI Key

IJSPTHZVVHPQQN-NHXXOZDJNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
Ketal
Oxepane
Meta-dioxane
Dicarboxylic acid or derivatives
3-furanone
Oxane
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Acetal
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.83	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	215.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	222.58 m³·mol⁻¹	ChemAxon
Polarizability	93.47 Å³	ChemAxon
Number of Rings	9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pectenotoxin 7 (NP0335966)

MOL for NP0335966 (Pectenotoxin 7)

3D MOL for NP0335966 (Pectenotoxin 7)

3D SDF for NP0335966 (Pectenotoxin 7)

3D-SDF for NP0335966 (Pectenotoxin 7)

PDB for NP0335966 (Pectenotoxin 7)

3D PDB for NP0335966 (Pectenotoxin 7)

SMILES for NP0335966 (Pectenotoxin 7)

INCHI for NP0335966 (Pectenotoxin 7)

Structure for NP0335966 (Pectenotoxin 7)

3D Structure for NP0335966 (Pectenotoxin 7)