Feedback

51-hydroxy ciguatoxin CTX3C

Properties

Image

Occurences in reactions

MNX_ID

MNXM38307

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

formula

C₅₇H₈₂O₁₇

charge

mass

1038.5552

reference

chebi:61279

InChIKey

ZTZIBNUSGFFVMD-UWUFDLAESA-N

InChI

InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,29+,30+,31+,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+,57-/m1/s1

SMILES

C[C@H]1[C@H](O)[C@@H]2O[C@]3(C[C@H](O)CO3)[C@@H](C)[C@H](C)[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@H]6C/C=C\C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8C/C=C\[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]21)O[C@H]1CC=CCO[C@@H]1[C@H]%10O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:61279 chebi:61279	51-hydroxy ciguatoxin CTX3C (1'S,2R,2'S,4S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,5',12',26'-tetrol 51-hydroxy CTX3C 51-hydroxy-ciguatoxin 3C