Structure database (LMSD)

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LM IDLMFA03110033
Common Name5-epi-5-F2c-IsoP
Systematic Name5R,9S,11R-trihydroxy-6E,14Z-prostadienoic acid-cyclo[8R,12S]
Synonyms(5R,9S,11R)-5-F2-IsoP[8R,12S]
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
AbbrevFA 20:3;O3
PubChem CID52224331
InChIKeyRZCPXIZGLPAGEV-DDEBSAQFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18-,19+/m1/s1
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SMILES
C(CCC[C@@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCC)(=O)O
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
378.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.90Molar
Refractivity
99.68