2,3-DIHYDROXY-CIGUATOXIN 3C

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

Structure

InChI Key VQXQRLSNRSKMKP-FCWXQPSFSA-N
Smiles C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=CC[C@@H]9[C@@H](O8)/C=CC[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)C[C@H]([C@@H](CO3)O)O)O)O)(O[C@@H]6C1)C
InChI
InChI=1S/C57H84O18/c1-26-18-38-40(22-45-51(72-38)28(3)49(61)55-52(73-45)27(2)29(4)57(75-55)16-9-17-64-57)68-42-24-48-56(5,74-43(42)19-26)47(60)23-41-35(70-48)11-7-6-10-32-33(67-41)12-8-13-34-36(65-32)14-15-37-39(66-34)21-46-54(71-37)50(62)53-44(69-46)20-30(58)31(59)25-63-53/h6-8,12,14-15,26-55,58-62H,9-11,13,16-25H2,1-5H3/b7-6-,12-8-/t26-,27+,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

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H84O18
Molecular Weight 1056.57
AlogP 3.27
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 5.0
Polar Surface Area 221.14
Heavy Atoms 75.0

Cross References

Resources Reference
NORMAN SUSDAT
CONTENTS