Structure Database (LMSD)

Common Name
3-hydroxy-vaccenic acid
Systematic Name
3-hydroxy-11Z-octadecenoic acid
Synonyms
LM ID
LMFA01050421
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;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]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
VZZZAISMRNOEFX-FPLPWBNLSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h7-8,17,19H,2-6,9-16H2,1H3,(H,20,21)/b8-7-
SMILES (Click to copy)
C(CC(O)CCCCCCC/C=C\CCCCCC)(=O)O

Other Databases

CHEBI ID
179247
PubChem CID
44256501

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 88.99

Admin

Created at
-
Updated at
22nd Nov 2023