15-KETO-13,14-DIHYDROPROSTAGLANDIN E2

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

Structure

InChI Key CUJMXIQZWPZMNQ-XYYGWQPLSA-N
Smiles CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32O5
Molecular Weight 352.22
AlogP 3.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 91.67
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 363-23-5
NORMAN SUSDAT
CONTENTS