Structure Database (LMSD)

Common Name
9,12-dimethoxy-13-hydroxy-10-octadecenoic acid
Systematic Name
9,12-dimethoxy-13-hydroxy-10-octadecenoic acid
Synonyms
LM ID
LMFA01080005
Formula
C20H38O5
Exact Mass
Calculate m/z
358.271925
Sum Composition
FA 20:1;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NMFUHXXKMLKRGE-FOCLMDBBSA-N
InChi (Click to copy)
InChI=1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+
SMILES (Click to copy)
C(=C/C(OC)C(O)CCCCC)\C(OC)CCCCCCCC(=O)O

Other Databases

CHEBI ID
185229
LIPIDBANK ID
DFA8036
PubChem CID
5283025

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 393.23
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.19
Molar Refractivity 102.37

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Updated at
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