LIPID MAPS

Structure Database (LMSD)

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Common Name

5S,6R-EpETrE

Systematic Name

5S,6R-epoxy-8Z,11Z,14Z-eicosatrienoic acid

Synonyms

5S,6R-EET

LM ID

LMFA03080017

Formula

C₂₀H₃₂O₃

Exact Mass

Calculate m/z

320.235145

Sum Composition

FA 20:4;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VBQNSZQZRAGRIX-GSKBNKFLSA-N

InChi (Click to copy)

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,19+/m1/s1

SMILES (Click to copy)

C(/C=C\C[C@H]1O[C@H]1CCCC(=O)O)/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID

165260

PubChem CID

40490652

Cayman ID

50211

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 1

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 358.01

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 6.00

Molar Refractivity 96.58

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