Feedback

ciguatoxin ABCDE ring fragment

Properties

Image

Occurences in reactions

MNX_ID

MNXM103833

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

formula

C₂₇H₃₆O₉

charge

mass

504.23593

reference

chebi:70748

InChIKey

RXQHGRDQAGUJLF-NISFGDLFSA-N

InChI

InChI=1S/C27H36O9/c1-2-4-18-17(30)9-10-19-20(33-18)11-12-21-23(34-19)13-24-27(36-21)25(31)26-22(35-24)6-3-5-16(32-26)8-7-15(29)14-28/h2-3,5,7-12,15-31H,1,4,6,13-14H2/b8-7+/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1

SMILES

C=CC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C[C@@H]3O[C@@H]2C=C[C@@H]1O)O[C@H]1CC=C[C@H](/C=C/[C@H](O)CO)O[C@@H]1[C@H]4O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:70748 chebi:70748	ciguatoxin ABCDE ring fragment (2R,3S,5aR,6aS,7aR,8aS,12R,13aR,14R,14aS,15aR,17aS)-12-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2-(prop-2-en-1-yl)-2,3,5a,6a,7,7a,8a,9,12,13a,14,14a,15a,17a-tetradecahydrooxepino[3,2-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,14-diol