Structure Database (LMSD)

OH OH OH O OH
Systematic Name
8R,9R,10S-trihydroxy-6Z-octadecenoic acid
Synonyms
LM ID
LMFA02000363
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FA 18:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dracontium (#174208)
Magnoliopsida (#3398)
Oxylipins from Dracontium loretense.,
J Nat Prod, 2009
Pubmed ID: 19341262

Other Databases

PubChem CID
44139365

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