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Chemical structure of Dinophysistoxin-1

GC43470

Dinophysistoxin-1

Also known as 3-[2-[(E)-4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

Dinophysistoxin-1 is a marine toxin produced by dinoflagellates that is known to accumulate in shellfish and cause diarrheic shellfish poisoning

ChemicalCAS81720-10-7MW819FormulaC45H70O13
CAS number
81720-10-7
Molecular weight
819
Formula
C45H70O13
Solubility
DMSO： Soluble,Ethanol： Soluble,Methanol： Soluble
InChIKey
CLBIEZBAENPDFY-ZHACJKMWSA-N
Catalogue number
GC43470
Brand
GLPBIO
Computed properties PubChem CID 6437058 · XLogP 3.8 · TPSA 183 Ų · H-bond donors 5
XLogP
3.8
TPSA
183 Ų
H-bond donors
5
H-bond acceptors
13
Rotatable bonds
10
Heavy atoms
58

SMILES CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O

Computed descriptors from PubChem (CID 6437058), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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