Structure Database (LMSD)

Common Name
3-Hydroxy-11-methyl-stearic acid
Systematic Name
3-Hydroxy-11-methyloctadecanoic acid
Synonyms
LM ID
LMFA01020407
Formula
C19H38O3
Exact Mass
Calculate m/z
314.282095
Sum Composition
FA 19:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
VRTKLGUFFVGGRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H38O3/c1-3-4-5-7-10-13-17(2)14-11-8-6-9-12-15-18(20)16-19(21)22/h17-18,20H,3-16H2,1-2H3,(H,21,22)
SMILES (Click to copy)
C(CC(O)CCCCCCCC(C)CCCCCCC)(=O)O

Other Databases

PubChem CID
56633838
PlantFA ID
10589

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 360.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.84
Molar Refractivity 93.63

Admin

Created at
-
Updated at
14th May 2021