Structure Database (LMSD)

Common Name
13-HOTE
Systematic Name
13-hydroxy-6Z,9Z,11E,15Z-octadecatetraenoic acid
Synonyms
LM ID
LMFA02000464
Formula
Exact Mass
Calculate m/z
292.203846
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)
NGBYXHBSPUAWMR-YEKWYGGZSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9,11-12,15,17,19H,2,5,8,10,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,11-3-,15-12+
SMILES (Click to copy)
C(CCCC/C=C\C/C=C\C=C\C(O)C/C=C\CC)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.69
Molar Refractivity 88.71

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Created at
9th Jan 2025
Updated at
9th Jan 2025