Structure Database (LMSD)

Common Name
9(Z),13(E)-12-HODE
Systematic Name
12-hydroxyoctadeca-9Z,13E-dienoic acid
Synonyms
LM ID
LMFA02000446
Formula
Exact Mass
Calculate m/z
296.235145
Sum Composition
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Oxylipin Standard

String Representations

InChiKey (Click to copy)
VCGWSRUBSQIDEJ-MMFCQQQJSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+
SMILES (Click to copy)
C(CCCCCCC/C=C\CC(O)/C=C/CCCC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 338.41
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.14
Molar Refractivity 88.90

Admin

Created at
27th Nov 2024
Updated at
27th Nov 2024