In-Silico Structure Database (LMISSD)

HO HO OH O OH
Common Name
ent-8-F2c-IsoP
Systematic Name
8R,12R,14S-trihydroxy-5Z,9E-prostadienoic acid-cyclo[11S,15R]
LM ID
LMFA03110018
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
354.240625
Formula
C20H34O5
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Isoprostanes [FA0311]

String Representations

InChiKey (Click to copy)
MZYZWZXTHYCVHQ-BWEMOPLBSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19-/m1/s1
SMILES (Click to copy)
CCCCC[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\CCCC(O)=O)[C@H](O)C[C@@H]1O

References

Other Databases

PubChem CID
52204063

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.90
Molar Refractivity 99.68