Structure Database (LMSD)

Common Name
ent-15-epi-15-A2-IsoP
Systematic Name
9-oxo-15S-hydroxy-5Z,10,13E-prostatrienoic acid-cyclo[8S,12S]
Synonyms
  • (15S)-15-A2-IsoP[8S,12S]
LM ID
LMFA03110140
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Computationally Generated
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)
MYHXHCUNDDAEOZ-UKUWKSPLSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)CCCCC)(=O)O

Other Databases

CHEBI ID
194257
PubChem CID
35020890
Cayman ID
10235

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.34
Molar Refractivity 96.17

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Created at
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Updated at
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