Structure Database (LMSD)

Common Name
ent-12-E2c-IsoP
Systematic Name
4-((1S,2R,3S)-3-hydroxy-2-((R,1E,5Z)-3-hydroxyundeca-1,5-dien-1-yl)-5-oxocyclopentyl)butanoic acid
Synonyms
  • (8S,12R)-12-E2-IsoP[5S,9R]
LM ID
LMFA03110197
Formula
C20H32O5
Exact Mass
Calculate m/z
352.224975
Sum Composition
FA 20:4;O3
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
MPRHCFKBTLVOQX-MOEAWNEWSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,19+/m1/s1
SMILES (Click to copy)
C(CCC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@H](O)C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
131839994

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.82
Molar Refractivity 98.17

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Created at
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Updated at
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