(E)-1,2,3-tris(oxidanyl)henicos-12-en-4-one sulfate

Systemtic Name: (E)-1,2,3-tris(oxidanyl)henicos-12-en-4-one sulfate Openeye Name: (E)-1,2,3-trihydroxyhenicos-12-en-4-one sulfate CAS Name: (E)-1,2,3-trihydroxy-12-heneicosen-4-one sulfate IUPAC Name: (E)-1,2,3-trihydroxyhenicos-12-en-4-one sulfate Traditional Name: (E)-1,2,3-trihydroxyheneicos-12-en-4-one sulfate Formula: C21H40O8S-2 MolecularWeight: 452.6025

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)C(C(CO)O)O.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)C(C(CO)O)O.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C21H40O4.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22;1-5(2,3)4/h9-10,20-22,24-25H,2-8,11-18H2,1H3;(H2,1,2,3,4)/p-2/b10-9+;