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Substance Name: Brevetoxin
RN: 98225-48-0
InChIKey: NQICGQXVXIAURW-UUSBQWGHSA-N

Note

  • From Ptychodiscus brevis.

Classification Code

  • Natural Product

Molecular Formula

  • Unspecified

Molecular Weight

  • 853.0522
 
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Names and Synonyms

Name of Substance

  • Brevetoxin

Synonyms

  • CCRIS 9425
  • Ptychodiscus brevis toxin

Systematic Name

  • Brevetoxin

Registry Numbers

CAS Registry Number

  • 98225-48-0

System Generated Number

  • 0098225480

Structure Descriptors

InChI

1S/C48H68O13/c1-25-16-36-41(22-45(51)58-36)57-44-21-40-42(61-48(44,4)23-25)17-27(3)46-35(56-40)10-6-5-9-30-33(59-46)13-7-12-32-31(53-30)11-8-14-34-37(54-32)19-39-38(55-34)20-43-47(60-39)29(50)18-28(52-43)15-26(2)24-49/h5-7,12,24-25,27-44,46-47,50H,2,8-11,13-23H2,1,3-4H3/b6-5-,12-7-/t25-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,46-,47+,48-/m1/s1

InChIKey

NQICGQXVXIAURW-UUSBQWGHSA-N

Smiles

C1(=O)C[C@@H]2[C@@H](O1)C[C@H](C[C@@]1([C@@H](O2)C[C@@H]2[C@@H](O1)C[C@@H]([C@@H]1[C@@H](O2)CC=CC[C@H]2O[C@H]3CCC[C@@H]4[C@H](C[C@@H]5[C@H](C[C@@H]6[C@H]([C@H](C[C@H](O6)CC(=C)C=O)O)O5)O4)O[C@@H]3C=CC[C@@H]2O1)C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 40ug/kg (0.04mg/kg) PERIPHERAL NERVE AND SENSATION: FASCICULATIONS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

CARDIAC: PULSE RATE
Toxicon. Vol. 23, Pg. 505, 1985.
mouse LD50 intraperitoneal 500ug/kg (0.5mg/kg)   Toxicon. Vol. 23, Pg. 505, 1985.