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Chemical structure of Brevetoxin B

GC42976

Brevetoxin B

Also known as 2-[[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enal

Brevetoxin B is a polyketide neurotoxin produced by Karenia species and other dinoflagellates

ChemicalCAS79580-28-2MW895.1FormulaC50H70O14
CAS number
79580-28-2
Molecular weight
895.1
Formula
C50H70O14
Solubility
Ethyl Acetate： soluble
InChIKey
LYTCVQQGCSNFJU-KTKRTIGZSA-N
Catalogue number
GC42976
Brand
GLPBIO
Computed properties PubChem CID 5353447 · XLogP 3.7 · TPSA 156 Ų · H-bond donors 1
XLogP
3.7
TPSA
156 Ų
H-bond donors
1
H-bond acceptors
14
Rotatable bonds
3
Heavy atoms
64

SMILES CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(C/C=C\C9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C

Computed descriptors from PubChem (CID 5353447), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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