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Substance Name: Palytoxin
RN: 11077-03-5
InChIKey: CWODDUGJZSCNGB-HQNRRURTSA-N

Note

  • Coelenterate toxin; composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides.

Classification Codes

  • Mutation Data
  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C129-H221-N3-O53

Molecular Weight

  • 2680.1477
 
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Names and Synonyms

Name of Substance

  • Palytoxin

Synonym

  • HSDB 8132

Systematic Names

  • Palytoxin
  • Palytoxin (acetal)

Registry Numbers

CAS Registry Number

  • 11077-03-5

Other Registry Number

  • 39313-28-5

System Generated Number

  • 0011077035

Structure Descriptors

InChI

1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1

InChIKey

CWODDUGJZSCNGB-HQNRRURTSA-N

Smiles

C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 33ng/kg (0.000033mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
dog LDLo parenteral 50ng/kg (0.00005mg/kg) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE

CARDIAC: OTHER CHANGES

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION
"Food-Drugs from the Sea, Proceedings of the Conference, 4th, Mayaguez, PR, 1974," Webber, H.H., and G.D. Ruggieri, eds., Washington, DC, Marine Technology Soc., 1976Vol. -, Pg. 311, 1976.
guinea pig LD50 intravenous 110ng/kg (0.00011mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
guinea pig LDLo parenteral 25ng/kg (0.000025mg/kg) CARDIAC: OTHER CHANGES

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE
"Food-Drugs from the Sea, Proceedings of the Conference, 4th, Mayaguez, PR, 1974," Webber, H.H., and G.D. Ruggieri, eds., Washington, DC, Marine Technology Soc., 1976Vol. -, Pg. 311, 1976.
monkey LD50 intravenous 78ng/kg (0.000078mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
mouse LD50 intraperitoneal 50ng/kg (0.00005mg/kg)   Annual Review of Pharmacology and Toxicology. Vol. 26, Pg. 117, 1986.
mouse LD50 intravenous 150ng/kg (0.00015mg/kg)   Science. Vol. 172, Pg. 495, 1971.
mouse LD50 unreported 600ng/kg (0.0006mg/kg)   Igaku No Ayumi. Progress in Medicine. Vol. 112, Pg. 861, 1980.
rabbit LD50 intravenous 25ng/kg (0.000025mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 intramuscular 240ng/kg (0.00024mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 intraperitoneal 710ng/kg (0.00071mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 intratracheal 360ng/kg (0.00036mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 intravenous 89ng/kg (0.000089mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 oral > 40ug/kg (0.04mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 rectal > 10ug/kg (0.01mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LD50 subcutaneous 400ng/kg (0.0004mg/kg)   Toxicology and Applied Pharmacology. Vol. 34, Pg. 214, 1975.
rat LDLo parenteral 25ng/kg (0.000025mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION

CARDIAC: OTHER CHANGES

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE
"Food-Drugs from the Sea, Proceedings of the Conference, 4th, Mayaguez, PR, 1974," Webber, H.H., and G.D. Ruggieri, eds., Washington, DC, Marine Technology Soc., 1976Vol. -, Pg. 311, 1976.