Azaspiracid-3

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Systematic / IUPAC Name: (4E)-5-[(2S,3aR,5R,5'R,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'S,2S,2'R,3S,5R,6'R,8'S,10'S)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.02,6]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-y

ID: Reference8278

Other Names:

Formula: C46H69NO12

Class: Natural Toxins

Spectral Data

Azaspiracid-3 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 1473
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2018 12:49:58 PM
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Identificators

InChI InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35-,36-,37+,39-,40+,41+,42-,43-,44-,45+,46+/m0/s1
InChI Key XGHMSEQYABFWLF-GWERTYADSA-N
Canonical SMILES CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)C=CCCC(=O)O)C)O)O
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In Other Databases

ChemSpider 27025924
Wikipedia Azaspiracid
PubChem 77519847