In-Silico Structure Database (LMISSD)

Common Name
9-epi-9-E1c-PhytoP
Systematic Name
(R,E)-11-((1R,2S,3R)-2-ethyl-3-hydroxy-5-oxocyclopentyl)-9-hydroxyundec-10-enoic acid
LM ID
LMFA02030046
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
326.209325
Formula
C18H30O5
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
HPKXZPJOBRJOHF-OCCLABFMSA-N
InChi (Click to copy)
1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-/m1/s1
SMILES (Click to copy)
CC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCCCCC(O)=O)C(=O)C[C@@H]1O

References

Other Databases

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