Structure Database (LMSD)

Common Name
ent-16-epi-16-E1c-PhytoP
Systematic Name
8-((1S,2R,3S)-3-hydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)-5-oxocyclopentyl)octanoic acid
Synonyms
  • (12S,16S)-16-E1-PhytoP[9S,13R]
LM ID
LMFA02030056
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
Status
Computationally Generated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

String Representations

InChiKey (Click to copy)
PLXNUXTXNUIUNK-PFFORAAHSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)CC)(=O)O

Other Databases

PubChem CID
131839857

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.27
Molar Refractivity 89.03

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Created at
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Updated at
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