Structure Database (LMSD)

Common Name
12S-HOME(9E)
Systematic Name
12S-hydroxy-9E-octadecenoic acid
Synonyms
  • 9-Octadecenoic acid, 12-hydroxy-, [S-(E)]-
LM ID
LMFA02000213
Formula
Exact Mass
Calculate m/z
298.250795
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
WBHHMMIMDMUBKC-KQPPXVQYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C/C[C@@H](O)CCCCCC)(=O)O

Other Databases

LIPIDAT ID
4859
CHEBI ID
PubChem CID

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
11th Oct 2024