CIS-ALPHA-ZEARALENOL

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

Structure

InChI Key FPQFYIAXQDXNOR-GXTWGEPZSA-N
Smiles c1c(cc2c(c1O)C(=O)O[C@H](CCC[C@@H](CCCC=C2)O)C)O;[H]C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)O[C@@]([H])(C)CCC[C@]([H])(O)CCC1;C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O)O;C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1;C[C@H]1CCC[C@H](O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1;C[C@H]1CCC[C@H](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/t12-,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24O5
Molecular Weight 320.16
AlogP 3.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 86.99
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 36455-71-7
NORMAN SUSDAT
CONTENTS