LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

7,8-epoxy-17S-HDHA

Systematic Name

7,8-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid

Synonyms

LM ID

LMFA04000013

Formula

C₂₂H₃₀O₄

Exact Mass

Calculate m/z

358.21441

Sum Composition

FA 22:7;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BOFBVWROGCPAFH-VEYGSZKMSA-N

InChi (Click to copy)

InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1

SMILES (Click to copy)

C(CC/C=C\CC1OC1/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

References

Other Databases

CHEBI ID

134608

PubChem CID

16061140

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 1

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 393.48

Topological Polar Surface Area 70.06

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.37

Molar Refractivity 107.44

Admin

Created at

Updated at