NP-MRD: Showing NP-Card for Pectenotoxin 3 (NP0336998)

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Record Information

Version

2.0

Created at

2024-09-11 08:49:05 UTC

Updated at

2024-09-11 08:49:05 UTC

NP-MRD ID

NP0336998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pectenotoxin 3

Description

Based on a literature review very few articles have been published on Pectenotoxin 3.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311212D          

 62 70  0  0  0  0            999 V2000
   -1.0882    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    0.0159    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
    5.3162   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -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
    4.2341   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535   -1.5571    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
    3.6594   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.6437    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
    0.8958   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.6437    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   -1.6437    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
    1.7400   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -2.4687    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   -1.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    1.2121    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    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    0.3871    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
    2.5017    1.5860    0.0000 C   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 46  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 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 62  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 52  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 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 42  1  0  0  0  0
 38 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
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 44 53  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 53 60  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv2104 05262311212D          

 62 70  0  0  0  0            999 V2000
   -1.0882    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6721   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8958   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0085   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8060   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -4.8060   -0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 50  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336998

> <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)O4)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+

> <INCHI_KEY>
BFHAYPLBUQVNNJ-GVLZMTCSNA-N

> <FORMULA>
C47H68O15

> <MOLECULAR_WEIGHT>
873.046

> <EXACT_MASS>
872.45582149

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.35394738609557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <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-carbaldehyde

> <JCHEM_LOGP>
4.669436259333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.973093965286283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21825076961687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654784560310731

> <JCHEM_POLAR_SURFACE_AREA>
194.96999999999997

> <JCHEM_REFRACTIVITY>
221.65260000000006

> <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-carbaldehyde

> <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   2.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.031   0.723   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   0.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.630   2.263   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       7.093   1.102   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.235   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   0.800   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.670   0.030   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.339   0.030   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       9.924  -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       7.904  -1.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.487  -2.907   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.975  -2.509   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.831  -3.112   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.601  -2.183   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.336  -3.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.778  -4.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.318  -4.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.004  -2.301   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.672  -3.068   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.340  -2.301   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.992  -3.068   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.324  -2.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.656  -3.068   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.988  -2.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.248  -4.156   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.672  -4.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.992  -4.608   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.386  -0.812   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.926  -0.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.483  -2.183   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.289  -3.145   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.366   3.030   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.700   2.263   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.366   4.572   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.035   3.030   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.700   0.723   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.423  -0.438   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.384   4.875   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.971  -2.563   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.306  -1.793   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.640  -2.563   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.640  -4.105   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.306  -4.875   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.971  -4.105   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.306  -0.253   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.971  -1.023   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.975  -1.793   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.670   2.961   0.000  0.00  0.00           C+0
CONECT    1    2    6   46                                                  
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   51                                                  
CONECT   12   11   13   16   62                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   52                                                  
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   27                                             
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32   39                                             
CONECT   30   29   31                                                       
CONECT   31   27   30                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   42   45                                                  
CONECT   39   29                                                            
CONECT   40   33                                                            
CONECT   41   35                                                            
CONECT   42   38   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   38   44                                                       
CONECT   46    1   47   48                                                  
CONECT   47   46   49   50                                                  
CONECT   48   46                                                            
CONECT   49   47                                                            
CONECT   50   42   47                                                       
CONECT   51   11                                                            
CONECT   52   15                                                            
CONECT   53   44   54   58   60                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   53   57                                                       
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   55                                                            
CONECT   62   12                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₈O₁₅

Average Mass

873.0460 Da

Monoisotopic Mass

872.45582 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-carbaldehyde

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)O4)C1O

InChI Identifier

InChI=1/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+

InChI Key

BFHAYPLBUQVNNJ-GVLZMTCSNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.67	ChemAxon
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	194.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	221.65 m³·mol⁻¹	ChemAxon
Polarizability	92.35 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

Not Available

Showing NP-Card for Pectenotoxin 3 (NP0336998)

MOL for NP0336998 (Pectenotoxin 3)

3D MOL for NP0336998 (Pectenotoxin 3)

3D SDF for NP0336998 (Pectenotoxin 3)

3D-SDF for NP0336998 (Pectenotoxin 3)

PDB for NP0336998 (Pectenotoxin 3)

3D PDB for NP0336998 (Pectenotoxin 3)

SMILES for NP0336998 (Pectenotoxin 3)

INCHI for NP0336998 (Pectenotoxin 3)

Structure for NP0336998 (Pectenotoxin 3)

3D Structure for NP0336998 (Pectenotoxin 3)