Structure Database (LMSD)
Systematic Name
17R,18R-dihydroxy-14S-methoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid
Synonyms
LM ID
LMFA03000034
Formula
Exact Mass
Calculate m/z
366.240625
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PIFDTERTJHPZEL-VPPWSTSLSA-N
InChi (Click to copy)
InChI=1S/C21H34O5/c1-3-19(22)20(23)17-16-18(26-2)14-12-10-8-6-4-5-7-9-11-13-15-21(24)25/h4,6-7,9-10,12,16-20,22-23H,3,5,8,11,13-15H2,1-2H3,(H,24,25)/b6-4-,9-7-,12-10-,17-16+/t18-,19+,20+/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C[C@H](OC)/C=C/[C@@H](O)[C@H](O)CC)(=O)O
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
J Biol Chem, 2012
Pubmed ID:
22275352
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
Aromatic Rings
Rotatable Bonds
15
Van der Waals Molecular Volume
402.61
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.64
Molar Refractivity
106.54
Admin
Created at
18th Jul 2021
Updated at
19th Jul 2021