In-Silico Structure Database (LMISSD)

Common Name
ent-16-F1c-PhytoP
Systematic Name
8-((1S,2R,3S,5R)-3,5-dihydroxy-2-((R,E)-3-hydroxypent-1-en-1-yl)cyclopentyl)octanoic acid
LM ID
LMFA02030023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
328.224975
Formula
C18H32O5
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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)
RQXBHXSBLSHCPO-GQJJRBOXSA-N
InChi (Click to copy)
1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16-,17+/m1/s1
SMILES (Click to copy)
CC[C@@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(O)=O)[C@H](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 346.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.35
Molar Refractivity 90.54