Homo-yessotoxin

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Systematic / IUPAC Name: 3-[(2S,4aS,5aR,6R,6aS,7aR,8S,10aS,11aR,13aS,14aR,15aS,16aR,18S,19R,20aS,21aR,22aS,23aR,24aS,25aR,26aS,27aR,28aS,29aR)-6-Hydroxy-2-[(2R,3E)-2-hydroxy-5-methylene-3,7-octadien-2-yl]-5a,8,10a,11a,19-pentamethyl-3-methylene-18-(sulfooxy)octatriacontahydropyrano[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3

ID: Reference8290

Other Names: 3-De(2-(Sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)yessotoxin;
Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-;
Homoyessotoxin

Formula: C56H84O21S2

Class: Natural Toxins

Spectral Data

Homo-yessotoxin 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 1333
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/30/2018 11:39:55 AM
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Identificators

InChI InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/m0/s1
InChI Key RVOXLHZDVJPIKK-SMEADMTJSA-N
Canonical SMILES CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)CC=C)O)OC1(C9O)C)C
CAS
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Other Names 3-De(2-(Sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)yessotoxin;
Yessotoxin, 3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-;
Homoyessotoxin

In Other Databases

PubChem 6440330
ChemIDPlus 196309941
ChemSpider 4944614
KEGG C20011