Structure Database (LMSD)

Common Name
12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Systematic Name
12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01080006
Formula
C19H36O5
Exact Mass
Calculate m/z
344.256275
Sum Composition
FA 19:1;O3
Status
Active
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)
VLWJNSLOMXQTLE-SDNWHVSQSA-N
InChi (Click to copy)
InChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
SMILES (Click to copy)
C(/C(OC)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
137795
LIPIDBANK ID
DFA8037
PubChem CID
5283026

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 375.93
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.53
Molar Refractivity 97.58

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Created at
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Updated at
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