GRAYANOTOXIN IV

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII GUQ33O7179
EPA CompTox DTXSID80952634

Structure

InChI Key RVBLUTOAMOFHON-PWQJHGGPSA-N
Smiles CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI
InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H34O6
Molecular Weight 394.24
AlogP 1.54
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 107.22
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 30272-17-4
NORMAN SUSDAT
FDA SRS GUQ33O7179
PubChem 101316771
ChemSpider 58828287.0
CONTENTS