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52-Epiciguatoxin

Properties

Image

Occurences in reactions

MNX_ID

MNXM118306

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₆₀H₈₆O₁₉

charge

mass

1110.57633

reference

hmdb:HMDB0039394

InChIKey

VYVRIXWNTVOIRD-ZBXVJARNSA-N

InChI

InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13-

SMILES

CC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC=CC(/C=C\C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0039394	52-Epiciguatoxin (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4',19,48,59-tetrol
hmdb:HMDB39394	secondary/obsolete/fantasy identifier