Okadaic Acid

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1189
Total Number of Articles : 1910
PubChem 168314285
Molecular Formula

C44H68O13

SMILES

C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)C6CC(=C[C@@]7(O6)[C@@H](CC[C@@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

InChI

InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31-,32+,33?,34?,35-,36-,37+,38+,39?,41-,42+,43-,44-/m1/s1

synonyms
  • okadaic acid
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Properties
Property Value
MW 805.0 g/mol
HBD 5
HBA 13
Rotatable Bond Count 10
Exact Mass 804.46599222 g/mol
Monoisotopic Mass 804.46599222 g/mol
Heavy Atom Count 57
Isotope Atom Count 0
Atom Stereo Count 17
Covalent Unit Count 1
Complexity 1520
xlogp 3.4
Topological Polar Surface Area 183