PROSTAGLANDIN B2

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BIU61O9T9T
EPA CompTox DTXSID50864391

Structure

InChI Key PRFXRIUZNKLRHM-HKVRTXJWSA-N
Smiles CCCCC[C@H](O)/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)CC1
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O4
Molecular Weight 334.21
AlogP 4.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 74.6
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 13367-85-6
NORMAN SUSDAT
FDA SRS BIU61O9T9T
PubChem 5280881
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