CARIBBEAN CIGUATOXIN 1

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WFCQOYJANLJDGJ-AWRGGPNBSA-N
Smiles C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)C[C@@H]([C@]4([C@H](O3)C[C@]5([C@H](O4)CC[C@H]6[C@](O5)(CC[C@](O6)(CO)O)C)C)C)O)O[C@H]7C[C@@H]8[C@]([C@@H](C[C@@H]9[C@@H](O8)C/C=C/C[C@@H]2[C@@H](O9)/C=CC[C@@H]3[C@@H](O2)C=C[C@@H]2[C@@H](O3)C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)C[C@H](CCO2)O)O)(O[C@@H]7C1)C
InChI
InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6-,11-8-/t32-,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+,61+,62+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H92O19
Molecular Weight 1140.62
AlogP 4.64
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 230.37
Heavy Atoms 81.0

Cross References

Resources Reference
CAS NUMBER 193363-37-0
NORMAN SUSDAT
CONTENTS