In-Silico Structure Database (LMISSD)

OH O HO O OH
Common Name
ent-16-epi-16-D1c-PhytoP
Systematic Name
8-((1S,2R,5R)-5-hydroxy-2-((S,E)-3-hydroxypent-1-en-1-yl)-3-oxocyclopentyl)octanoic acid
LM ID
LMFA02030040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
326.209325
Formula
C18H30O5
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Main

Classification

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

String Representations

InChiKey (Click to copy)
MUKVIZSNYWHGCM-YXMOKRPYSA-N
InChi (Click to copy)
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/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+/m0/s1
SMILES (Click to copy)
CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(O)=O)[C@@H](O)CC1=O

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