Azaspiracid-4

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Systematic / IUPAC Name: (3R,4E)-3-Hydroxy-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'R,10'R)-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',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan

ID: Reference8279

Other Names:

Formula: C46H69NO13

Class: Natural Toxins

Spectral Data

Azaspiracid-4 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 1290
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2018 1:51:24 PM
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Identificators

InChI InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7,9-10,12,25-27,29-37,39-41,47-48,51-52H,4,8,11,13-24H2,1-3,5-6H3,(H,49,50)/b10-9+/t25-,26+,27+,29-,30+,31+,32+,33+,34+,35-,36-,37+,39+,40+,41+,42+,43-,44-,45-,46-/m1/s1
InChI Key OVUUSRBSEMRJGT-MIFWFUJOSA-N
Canonical SMILES C[C@H]1CC[C@@](O[C@@H]1C(=C)C[C@]23C[C@@H](C[C@@H](O2)[C@H]4[C@@H](O3)C[C@@]5(O4)[C@@H](C[C@@H](CN5)C)C)C)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/[C@@H](CC(=O)O)O)C)O)O
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Other Names

In Other Databases

ChemSpider 29212995
Wikipedia Azaspiracid