LIPID MAPS

Structure Database (LMSD)

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Common Name

13S-HOTrE(gamma)

Systematic Name

13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid

Synonyms

6(Z),9(Z),11(E)-13S-HOTrE

LM ID

LMFA02000173

Formula

C₁₈H₃₀O₃

Exact Mass

Calculate m/z

294.219495

Sum Composition

FA 18:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Lipid Mediator Quantification in Isolated Human and Guinea Pig Airways: An Expanded Approach for Respiratory Research.,
Anal Chem, 2018

Pubmed ID: 30056696

String Representations

InChiKey (Click to copy)

HNBLUNXZQNJFRB-KYLWABQHSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1

SMILES (Click to copy)

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

Other Databases

CHEBI ID

165777

PubChem CID

5282971

Cayman ID

39610

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

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

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Created at

Updated at

25th Nov 2024