Structure database (LMSD)

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LM IDLMFA04010010
Common Name7-epi-14-F4t-NeuroP
Systematic Name8S,10R,14S-trihydroxy-4Z,12E,16Z,19Z-neuroprostatetraenoic acid-cyclo[7R,11R]
Synonyms(8S,10R,14S)-14-F4-NeuroP[7R,11R]
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID42607313
InChIKeySNPJCMSWLFPGRU-KZLUXCBPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-1
0-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6
-,9-7-,15-14+/t17-,18+,19+,20-,21+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
407.55Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.23Molar
Refractivity
108.73