Dinophysistoxin-1

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Systematic / IUPAC Name: (2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-Dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid

ID: Reference8265

Other Names: 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl]octahydro-8'-hydroxy-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-1-methyl-2-propen-1-yl]-α,5-dihydroxy-α,10-dimethyl-, (alphar,2S,5R,6R,8S)-;
Dinophysistoxin 1

Formula: C45H70O13

Class: Natural Toxins

Spectral Data

Dinophysistoxin-1 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 235
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 10/23/2018 12:19:07 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1
InChI Key CLBIEZBAENPDFY-HNXGFDTJSA-N
Canonical SMILES
CAS
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Other Names 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-[(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl]octahydro-8'-hydroxy-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-1-methyl-2-propen-1-yl]-α,5-dihydroxy-α,10-dimethyl-, (alphar,2S,5R,6R,8S)-;
Dinophysistoxin 1

In Other Databases

ChemSpider 16737821
ChEMBL CHEMBL443145
PubChem 20055920