Structure Database (LMSD)

Common Name
DL-12-hydroxy stearic acid
Systematic Name
12-hydroxy-octadecanoic acid
Synonyms
LM ID
LMFA02000130
Formula
C18H36O3
Exact Mass
Calculate m/z
300.266445
Sum Composition
FA 18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
ULQISTXYYBZJSJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCC(O)CCCCCC)CC(=O)O

Other Databases

HMDB ID
HMDB0061706
CHEBI ID
85208
PubChem CID
7789
SwissLipids ID
SLM:000390154
Cayman ID
34558

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 343.69
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.59
Molar Refractivity 89.08

Admin

Created at
-
Updated at
9th Jun 2022