LIPID MAPS

Structure Database (LMSD)

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Common Name

5(E),9(Z),12(Z)-7-HOTrE

Systematic Name

7-hydroxyoctadeca-5E,9Z,12Z-trienoic acid

Synonyms

LM ID

LMFA02000447

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219495

Sum Composition

FA 18:3;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Oxylipin Standard

String Representations

InChiKey (Click to copy)

AYAXHHSGKZMBHR-XINQLHMASA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-,15-12+

SMILES (Click to copy)

C(CCC/C=C/C(O)C/C=C\C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID

44629341

Calculated Physicochemical Properties

Heavy Atoms 21

Rings

Aromatic Rings

Rotatable Bonds 13

Van der Waals Molecular Volume 335.77

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.92

Molar Refractivity 88.80

Admin

Created at

27th Nov 2024

Updated at