Structure Database (LMSD)

O OH O OH
Common Name
ent-9-J1-PhytoP
Systematic Name
(R,E)-11-((1S,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl)-9-hydroxyundec-10-enoic acid
Synonyms
  • (9R)-9-J1-PhytoP[12R,16S]
LM ID
LMFA02030073
Formula
C18H28O4
Exact Mass
Calculate m/z
308.19876
Sum Composition
FA 18:4;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]

String Representations

InChiKey (Click to copy)
MYTDGCAXWORFIK-SQNCARSOSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+/t14-,15+,16-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CC)(=O)O

References

Other Databases

PubChem CID
131839870

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 332.2
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.79
Molar Refractivity 87.03

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Created at
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Updated at
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