NP-MRD: Showing NP-Card for Protoceratin III (NP0079267)

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Record Information

Version

2.0

Created at

2022-04-29 00:18:08 UTC

Updated at

2022-04-29 00:18:08 UTC

NP-MRD ID

NP0079267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Protoceratin III

Description

[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-14-yl]oxidanesulfonic 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. Protoceratin III is found in Protoceratium cf. reticulatum and Protoceratium reticulatum. Based on a literature review very few articles have been published on [(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-14-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202182D          

 88 99  0  0  1  0            999 V2000
   20.2760    1.1494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7287    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3577   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5340   -0.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0814    0.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4524    1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2577    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -0.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3394   -1.1084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1630   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9684   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1447   -1.8924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6921   -1.2027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0631   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4974   -1.9867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9501   -2.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7737   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6930   -3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -3.3231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1042   -2.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6759   -1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6877   -2.6933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7963   -3.5111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5588   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947   -4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4769   -4.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8219   -3.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7133   -2.9554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2148   -2.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0327   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983   -1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0802   -1.4317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5787   -2.0867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8952   -2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607   -1.9799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4441   -1.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9457   -0.5630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7637   -0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    0.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3095   -0.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6261   -1.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6765    1.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4946    1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    1.9362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0434    2.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    4.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    4.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    1.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2591   -2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411   -2.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0466   -1.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356   -1.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1288   -2.7728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8738   -3.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0250   -3.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   -4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0106   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2599   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5523    0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0050   -0.1830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153   -0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4576   -0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9496    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6989    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3725    1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218    1.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7953    1.8886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.4689    2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2718    1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3189    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2577    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  8 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 12 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 22 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 31 37  1  1  0  0  0
 36 38  1  0  0  0  0
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 39 45  1  0  0  0  0
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 47 48  2  0  0  0  0
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M  END

     RDKit          3D

180191  0  0  0  0  0  0  0  0999 V2000
  -15.6063    2.2513   -4.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9583    1.0973   -4.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6053    0.9820   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6014    0.4828   -3.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0696   -0.7160   -4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1551    1.2214   -2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5592    2.4067   -2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0215    3.0663   -1.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4709    4.4154   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2484   -0.9028   -0.2416 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1584   -0.3233   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.0033   -0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3076   -0.4050   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202182D          

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    5.6366   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   -4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0106   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2599   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5523    0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0050   -0.1830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153   -0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4576   -0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9496    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6989    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3725    1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218    1.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7953    1.8886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@@H](OS(O)(=O)=O)[C@@](C)(CCCOS(O)(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@@]4(C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O[C@H]12)[C@](C)(O)\C=C\C(=C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C61H92O25S2/c1-10-12-30(2)13-17-57(5,65)54-32(4)21-41-40(79-54)27-49-61(9,84-41)55(82-56-51(64)50(63)45(29-62)80-56)53-44(78-49)25-43-52(81-53)31(3)14-18-59(7)47(77-43)28-46-60(8,86-59)19-15-33-34(76-46)22-36-35(73-33)23-37-38(74-36)24-42-39(75-37)26-48(85-88(69,70)71)58(6,83-42)16-11-20-72-87(66,67)68/h10,13,17,31,33-56,62-65H,1-2,4,11-12,14-16,18-29H2,3,5-9H3,(H,66,67,68)(H,69,70,71)/b17-13+/t31-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59-,60+,61+/m0/s1

> <INCHI_KEY>
VBHNLWNSAYCACD-WMFJBGCTSA-N

> <FORMULA>
C61H92O25S2

> <MOLECULAR_WEIGHT>
1289.5

> <EXACT_MASS>
1288.53691081

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
138.1136344763222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.9930698775463009

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.5880383233327597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.25781384097201

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143482244457

> <JCHEM_POLAR_SURFACE_AREA>
328.11

> <JCHEM_REFRACTIVITY>
306.68999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-14-yl]oxidanesulfonic 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  C   UNK     0      37.849   2.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.694   0.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.001  -0.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.464  -0.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.619   0.682   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      36.311   2.058   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.081   0.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.389  -0.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.234  -2.069   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      35.771  -1.981   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      33.541  -3.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.003  -3.532   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.159  -2.245   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.851  -0.869   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      29.621  -2.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.929  -3.708   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.773  -4.996   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.311  -4.908   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.294  -6.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.850  -6.997   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.531  -6.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.328  -4.677   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.395  -3.566   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.904  -4.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.684  -5.028   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.886  -6.554   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.310  -7.142   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.950  -7.777   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.424  -7.980   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.201  -7.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.998  -5.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.934  -4.294   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.461  -4.091   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.343  -2.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.816  -2.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.880  -3.895   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.471  -5.317   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.353  -3.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.762  -2.274   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.699  -1.051   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.226  -1.250   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.108   0.371   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.581   0.571   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.644  -0.652   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.235  -2.074   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.117  -0.453   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.527   0.969   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.000   1.169   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.463   2.192   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.990   1.993   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.872   3.614   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.281   5.036   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.754   5.236   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.163   6.658   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.099   7.881   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.636   6.857   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.045   8.279   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.518   8.479   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.450   3.023   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.294   4.205   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.826  -3.496   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.417  -4.919   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.890  -4.719   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.154  -3.367   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.640  -3.649   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.440  -5.176   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.831  -5.837   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.113  -7.351   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.088  -5.912   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      10.522  -2.590   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.045  -3.029   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      18.868  -7.815   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.287  -8.041   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      26.619  -7.741   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      40.231   0.946   0.000  0.00  0.00           O+0
HETATM   76  S   UNK     0      41.076  -0.342   0.000  0.00  0.00           S+0
HETATM   77  O   UNK     0      39.788  -1.186   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      42.363   0.503   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      41.921  -1.629   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      39.106   3.035   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      40.505   2.391   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      41.762   3.280   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      43.161   2.636   0.000  0.00  0.00           O+0
HETATM   84  S   UNK     0      44.418   3.525   0.000  0.00  0.00           S+0
HETATM   85  O   UNK     0      45.675   4.415   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      45.307   2.268   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      43.529   4.783   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      37.814   3.685   0.000  0.00  0.00           C+0
CONECT    1    2    6   80   88                                             
CONECT    2    1    3   75                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27   74                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   16                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   28   73                                             
CONECT   27   26   21                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   72                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   25                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36   39   62                                                  
CONECT   39   38   40   45   61                                             
CONECT   40   39   41   42                                                  
CONECT   41   40   35                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   39                                                       
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49   43                                                       
CONECT   51   49   52   59   60                                             
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   51                                                            
CONECT   60   51                                                            
CONECT   61   39                                                            
CONECT   62   38   63                                                       
CONECT   63   62   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   63   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65   71                                                       
CONECT   71   70                                                            
CONECT   72   30                                                            
CONECT   73   26                                                            
CONECT   74   21                                                            
CONECT   75    2   76                                                       
CONECT   76   75   77   78   79                                             
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   76                                                            
CONECT   80    1   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   86   87                                             
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   84                                                            
CONECT   88    1                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  198    0
END

View in JSmol

Synonyms

Value	Source
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-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-14-yl]oxidanesulfonate	Generator
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulphooxy)propyl]-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-14-yl]oxidanesulphonate	Generator
[(1R,3S,5R,7S,9R,11S,13R,14R,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulphooxy)propyl]-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-14-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₆₁H₉₂O₂₅S₂

Average Mass

1289.5000 Da

Monoisotopic Mass

1288.53691 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@@H](OS(O)(=O)=O)[C@@](C)(CCCOS(O)(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@@]4(C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O[C@H]12)[C@](C)(O)\C=C\C(=C)CC=C

InChI Identifier

InChI=1S/C61H92O25S2/c1-10-12-30(2)13-17-57(5,65)54-32(4)21-41-40(79-54)27-49-61(9,84-41)55(82-56-51(64)50(63)45(29-62)80-56)53-44(78-49)25-43-52(81-53)31(3)14-18-59(7)47(77-43)28-46-60(8,86-59)19-15-33-34(76-46)22-36-35(73-33)23-37-38(74-36)24-42-39(75-37)26-48(85-88(69,70)71)58(6,83-42)16-11-20-72-87(66,67)68/h10,13,17,31,33-56,62-65H,1-2,4,11-12,14-16,18-29H2,3,5-9H3,(H,66,67,68)(H,69,70,71)/b17-13+/t31-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59-,60+,61+/m0/s1

InChI Key

VBHNLWNSAYCACD-WMFJBGCTSA-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
Protoceratium cf. reticulatum	-	KNApSAcK
Protoceratium reticulatum	LOTUS Database	35616633

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
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxepane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.4	ALOGPS
logP	-0.99	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	328.11 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	306.69 m³·mol⁻¹	ChemAxon
Polarizability	138.11 Å³	ChemAxon
Number of Rings	12	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

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

163106268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Protoceratin III (NP0079267)

MOL for NP0079267 (Protoceratin III)

3D MOL for NP0079267 (Protoceratin III)

3D SDF for NP0079267 (Protoceratin III)

3D-SDF for NP0079267 (Protoceratin III)

PDB for NP0079267 (Protoceratin III)

3D PDB for NP0079267 (Protoceratin III)

SMILES for NP0079267 (Protoceratin III)

INCHI for NP0079267 (Protoceratin III)

Structure for NP0079267 (Protoceratin III)

3D Structure for NP0079267 (Protoceratin III)