LIPID MAPS

Structure Database (LMSD)

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Common Name

6(Z),9(Z),12(Z)-15,16-DiHOTrE-SDA

Systematic Name

15,16-dihydroxyoctadeca-6Z,9Z,12Z-trienoic acid

Synonyms

LM ID

LMFA02000453

Formula

C₁₈H₃₀O₄

Exact Mass

Calculate m/z

310.21441

Sum Composition

FA 18:3;O2

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)

ATIZVYNQAMXIAC-DJGBNIDOSA-N

InChi (Click to copy)

InChI=1S/C18H30O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4-7,10,12,16-17,19-20H,2-3,8-9,11,13-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-10-

SMILES (Click to copy)

C(CCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22

Rings

Aromatic Rings

Rotatable Bonds 13

Van der Waals Molecular Volume 344.56

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 4.17

Molar Refractivity 90.70

Admin

Created at

27th Nov 2024

Updated at