Search MNXref
 Feedback

ciguatoxin CTX4B

PropertiesImage
MNX_IDMNXM104101 Image of MNXM104101
referencechebi:68281
formulaC60H84O16
global charge0
mol weight1061.316
InChIKeyQFYRPKKCVYDHFZ-OAOKCRGNSA-N
InChIInChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-,58+,59+,60-/m1/s1
SMILESC=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=C[C@@H]6O[C@@H]7C[C@@H](O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@@H]%11[C@@H](C)[C@H](O)[C@@H]%12O[C@]%13(CCCO%13)[C@@H](C)[C@H](C)[C@H]%12O[C@H]%11C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\C[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1
MNX internals
InChI (mnx)InChI=1/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-,58+,59+,60-/m1/s1 Image of MNXM104101
SMILES (mnx)[CH2:1]=[CH:7]/[CH:8]=[CH:13]/[C@H:34]1[CH:14]=[CH:11][CH2:17][C@H:41]2[C@@H:56]([C@@H:53]([OH:63])[C@H:57]3[C@@H:49]([CH2:26][C@H:43]4[C@@H:40]([CH:21]=[CH:20][C@H:38]5[C@@H:39]([CH:19]=[CH:18][C@H:37]6[C@@H:35]([CH2:15]/[CH:9]=[CH:10]\[CH2:16][C@H:36]7[C@@H:45]([CH2:28][C@@H:50]([OH:61])[C@@:59]8([CH3:6])[C@@H:51]([CH2:29][C@H:46]9[C@@H:47]([CH2:25][C@H:30]([CH3:2])[CH2:24][C@H:42]%10[C@@H:44]([CH2:27][C@H:48]%11[C@@H:54]([C@@H:32]([CH3:4])[C@H:52]([OH:62])[C@H:58]%12[C@@H:55]([C@@H:31]([CH3:3])[C@H:33]([CH3:5])[C@@:60]%13([CH2:22][CH2:12][CH2:23][O:64]%13)[O:76]%12)[O:74]%11)[O:73]%10)[O:70]9)[O:75]8)[O:71]7)[O:68]6)[O:66]5)[O:67]4)[O:72]3)[O:69]2)[O:65]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:68281
chebi:68281
QFYRPKKCVYDHFZ-OAOKCRGNSA-N 		ciguatoxin CTX4B
(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E)-buta-1,3-dien-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[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]-6',24',37'-triol
gambiertoxin-4b

seed.compound:cpd17160
seedM:cpd17160
kegg.compound:C16852
keggC:C16852
QFYRPKKCVYDHFZ-OAOKCRGNSA-N 		Gambiertoxin 4b
CTX-4B
Ciguatoxin 4B

keggC:M_C16852
seedM:M_cpd17160 		secondary/obsolete/fantasy identifier