Structure Database (LMSD)

Systematic Name
16R,17S,18R-trihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03000031
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cylindrotheca closterium (#2856)
Bacillariophyceae (#33849)
Identification and structure determination of novel anti-inflammatory mediator resolvin E3, 17,18-dihydroxyeicosapentaenoic acid.,
J Biol Chem, 2012
Pubmed ID: 22275352

String Representations

InChiKey (Click to copy)
SDBLVSVMLTWSEM-ZOEOKULSSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-17(21)20(25)18(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(23)24/h3-4,7-10,13,15,17-18,20-22,25H,2,5-6,11-12,14,16H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-/t17-,18-,20+/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)[C@@H](O)[C@H](O)CC)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 385.31
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.99
Molar Refractivity 101.75

Admin

Created at
18th Jul 2021
Updated at
29th Jul 2021