NP-MRD: Showing NP-Card for Carboxyyessotoxin (NP0085218)

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Record Information

Version

2.0

Created at

2022-04-29 05:48:04 UTC

Updated at

2022-04-29 05:48:04 UTC

NP-MRD ID

NP0085218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carboxyyessotoxin

Description

(2R,3E,5R)-5-hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. Carboxyyessotoxin is found in Mytilus galloprovincialis . Based on a literature review very few articles have been published on (2R,3E,5R)-5-hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0³,²⁵.0⁵,²².0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³¹,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207482D          

 98108  0  0  1  0            999 V2000
    5.9268   -6.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -6.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2795   -6.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -7.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5375   -8.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -8.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9901   -8.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -8.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3559   -9.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553  -10.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652  -10.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645  -10.5801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639  -11.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301  -11.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -9.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -9.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -8.1938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8902   -8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -7.5512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -7.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -8.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -6.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -7.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138   -8.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -8.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -7.3155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7322   -7.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -7.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -6.5315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1215   -5.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -5.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6688   -5.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -5.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7495   -4.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298   -4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8837   -3.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463   -4.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1478   -3.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6207   -3.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3347   -3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292   -4.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5473   -4.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8638   -5.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6819   -5.7542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1834   -5.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9984   -6.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8165   -6.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2676   -8.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   -8.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.2172  -10.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5337  -11.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0321  -11.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3487  -12.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2141  -11.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3517  -11.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6683  -12.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4863  -12.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2645   -9.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480   -8.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0856   -8.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4495   -8.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6315   -8.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1299   -8.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8134   -7.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8608   -6.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442   -6.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321   -4.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0458   -5.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099   -5.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548   -5.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1009   -5.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689   -4.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.2288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5544   -4.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -5.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -4.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -5.7475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3450   -6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -6.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -5.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

162172  0  0  0  0  0  0  0  0999 V2000
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  -11.7035   -1.5890    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6770   -3.1397    1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207482D          

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   11.9321   -4.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0458   -5.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4099   -5.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7548   -5.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1009   -5.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689   -4.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.2288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5544   -4.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -5.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -4.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -5.7475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3450   -6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -6.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -5.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0085218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](OS(O)(=O)=O)[C@@](C)(CCOS(O)(=O)=O)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@@]7([H])C[C@@]8([H])O[C@@]9([H])C[C@@]%10([H])O[C@@]([H])(C(=C)C[C@]%10([H])O[C@]9(C)[C@H](O)[C@]8([H])O[C@]7([H])[C@@H](C)CC[C@]6(C)O[C@]5(C)CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2)[C@](C)(O)\C=C\[C@@H](CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+/t27-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53-,54+,55-/m0/s1

> <INCHI_KEY>
BQABHFBKXNDLTF-CDKUGOBNSA-N

> <FORMULA>
C55H82O23S2

> <MOLECULAR_WEIGHT>
1175.36

> <EXACT_MASS>
1174.468831248

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
126.59163135869147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E,5R)-5-hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-1.1550121947946983

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.644774791387305

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2831472308473595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4087991927057644

> <JCHEM_POLAR_SURFACE_AREA>
306.49

> <JCHEM_REFRACTIVITY>
277.5084

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E,5R)-5-hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0      11.063 -12.280   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.526 -12.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.988 -12.456   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.296 -13.832   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       6.603 -15.207   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.141 -15.119   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.448 -16.495   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.911 -16.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.264 -18.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.143 -19.137   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.668 -18.694   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.547 -19.750   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       1.426 -20.805   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.603 -20.871   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.491 -18.628   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.496 -17.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.066 -15.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.528 -15.383   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       2.683 -14.095   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0       3.971 -13.251   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.396 -14.940   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.838 -12.808   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.758 -13.920   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.986 -16.407   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       9.678 -15.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.371 -13.656   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       8.833 -13.744   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      11.908 -13.568   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.601 -12.192   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      13.293 -10.817   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      11.756 -10.905   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.448  -9.529   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.986  -9.441   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.466  -7.978   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.909  -7.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.229  -8.234   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.450  -7.295   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.873  -7.883   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.473  -6.396   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.809  -6.660   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.336  -6.457   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.559  -7.394   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.891  -6.622   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.761  -8.920   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      25.288  -9.120   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.879 -10.542   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.406 -10.741   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.342  -9.518   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      27.997 -12.163   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.524 -12.363   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.115 -13.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.642 -13.984   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.233 -15.406   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.297 -16.629   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.887 -18.051   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      30.465 -18.642   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      33.310 -17.460   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.478 -19.473   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.005 -19.673   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      34.596 -21.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.660 -22.318   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      34.251 -23.740   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      32.133 -22.118   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      36.123 -21.294   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.714 -22.717   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.241 -22.916   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      30.360 -17.852   0.000  0.00  0.00           H+0
HETATM   68  O   UNK     0      29.770 -16.430   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      33.760 -15.606   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      30.706 -15.207   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      29.179 -15.008   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      28.243 -16.230   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      27.652 -14.808   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      28.933 -10.941   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      27.061 -13.386   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      26.125 -14.609   0.000  0.00  0.00           H+0
HETATM   77  O   UNK     0      25.534 -13.187   0.000  0.00  0.00           O+0
HETATM   78  H   UNK     0      26.470 -11.964   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0      24.943 -11.765   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      24.007 -12.987   0.000  0.00  0.00           H+0
HETATM   81  C   UNK     0      23.416 -11.565   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0      22.273  -8.523   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0      22.825 -10.143   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0      24.352 -10.342   0.000  0.00  0.00           H+0
HETATM   85  O   UNK     0      21.298 -10.346   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      20.076  -9.410   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      18.855 -10.348   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0      21.409  -8.638   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0      17.141  -6.696   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.432  -9.760   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0      15.968  -9.281   0.000  0.00  0.00           H+0
HETATM   92  O   UNK     0      16.364 -10.871   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0      15.513  -9.238   0.000  0.00  0.00           H+0
HETATM   94  C   UNK     0      14.831 -10.729   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0      15.577 -12.076   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0      14.138 -12.104   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0      10.911  -9.617   0.000  0.00  0.00           H+0
HETATM   98  C   UNK     0      10.218 -10.993   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26   98                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   23                                             
CONECT    5    4                                                            
CONECT    6    4    7   24   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   16   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    8                                                            
CONECT   17    8   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   17    4                                                       
CONECT   24    6                                                            
CONECT   25    6   26                                                       
CONECT   26   25    2   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   96                                             
CONECT   30   29                                                            
CONECT   31   29   32   97   98                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   93   94                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   89   90                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40   86                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   82   83                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   78   79                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   74   75                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   70   71                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   69                                                  
CONECT   54   53   55   67   68                                             
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   54                                                            
CONECT   68   54   71                                                       
CONECT   69   53                                                            
CONECT   70   51                                                            
CONECT   71   51   68   72   73                                             
CONECT   72   71                                                            
CONECT   73   71   75                                                       
CONECT   74   49                                                            
CONECT   75   49   73   76   77                                             
CONECT   76   75                                                            
CONECT   77   75   79                                                       
CONECT   78   46                                                            
CONECT   79   46   77   80   81                                             
CONECT   80   79                                                            
CONECT   81   79   83                                                       
CONECT   82   44                                                            
CONECT   83   44   81   84   85                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87   38   88                                             
CONECT   87   86   90                                                       
CONECT   88   86                                                            
CONECT   89   36                                                            
CONECT   90   36   87   91   92                                             
CONECT   91   90                                                            
CONECT   92   90   94                                                       
CONECT   93   33                                                            
CONECT   94   33   92   95   96                                             
CONECT   95   94                                                            
CONECT   96   94   29                                                       
CONECT   97   31                                                            
CONECT   98   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   98    0  216    0
END

View in JSmol

Synonyms

Value	Source
(2R,3E,5R)-5-Hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0,.0,.0,.0,.0,.0,.0,.0,.0,]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoate	Generator
(2R,3E,5R)-5-Hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulphooxy)-13-[2-(sulphooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0,.0,.0,.0,.0,.0,.0,.0,.0,]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoate	Generator
(2R,3E,5R)-5-Hydroxy-5-[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulphooxy)-13-[2-(sulphooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0,.0,.0,.0,.0,.0,.0,.0,.0,]nonatetracontan-40-yl]-2-(prop-2-en-1-yl)hex-3-enoic acid	Generator

Chemical Formula

C₅₅H₈₂O₂₃S₂

Average Mass

1175.3600 Da

Monoisotopic Mass

1174.46883 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](OS(O)(=O)=O)[C@@](C)(CCOS(O)(=O)=O)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@@]7([H])C[C@@]8([H])O[C@@]9([H])C[C@@]%10([H])O[C@@]([H])(C(=C)C[C@]%10([H])O[C@]9(C)[C@H](O)[C@]8([H])O[C@]7([H])[C@@H](C)CC[C@]6(C)O[C@]5(C)CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2)[C@](C)(O)\C=C\[C@@H](CC=C)C(O)=O

InChI Identifier

InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)52(5,75-39)17-18-66-79(60,61)62/h9,12,14,27,29-49,56,59H,1,3,10-11,13,15-26H2,2,4-8H3,(H,57,58)(H,60,61,62)(H,63,64,65)/b14-12+/t27-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,51+,52+,53-,54+,55-/m0/s1

InChI Key

BQABHFBKXNDLTF-CDKUGOBNSA-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
Mytilus galloprovincialis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Ciguatera toxins

Sub Class

Not Available

Direct Parent

Ciguatera toxins

Alternative Parents

Substituents

Ciguatera toxin fragment
Sulfated fatty acid
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxepane
Monosaccharide
Oxane
Fatty acyl
Fatty acid
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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	0.34	ALOGPS
logP	-1.2	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	306.49 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	277.51 m³·mol⁻¹	ChemAxon
Polarizability	126.59 Å³	ChemAxon
Number of Rings	11	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

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054993

Chemspider ID

8853206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677859

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Carboxyyessotoxin (NP0085218)

MOL for NP0085218 (Carboxyyessotoxin)

3D MOL for NP0085218 (Carboxyyessotoxin)

3D SDF for NP0085218 (Carboxyyessotoxin)

3D-SDF for NP0085218 (Carboxyyessotoxin)

PDB for NP0085218 (Carboxyyessotoxin)

3D PDB for NP0085218 (Carboxyyessotoxin)

SMILES for NP0085218 (Carboxyyessotoxin)

INCHI for NP0085218 (Carboxyyessotoxin)

Structure for NP0085218 (Carboxyyessotoxin)

3D Structure for NP0085218 (Carboxyyessotoxin)