Structure Database (LMSD)
Systematic Name
8R,9R,10S-trihydroxy-6Z-octadecenoic acid
Synonyms
LM ID
LMFA02000363
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XADHJHFFBMPQOS-OVXXOIRXSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10-/t15-,16+,18+/m0/s1
SMILES (Click to copy)
C(CCCC/C=C\[C@@H](O)[C@H](O)[C@@H](O)CCCCCCCC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
358.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.88
Molar Refractivity
92.79
Admin
Created at
25th May 2020
Updated at
25th May 2020