LIPID MAPS

Structure Database (LMSD)

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Common Name

11,12,15-TriHETRE

Systematic Name

(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

Synonyms

LM ID

LMFA03050023

Formula

C₂₀H₃₄O₅

Exact Mass

Calculate m/z

354.240625

Sum Composition

FA 20:3;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PBCZCSXKHMNACJ-RWEAINGASA-N

InChi (Click to copy)

InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-

SMILES (Click to copy)

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

References

Other Databases

HMDB ID

HMDB0010170

PubChem CID

53480356

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 0

Aromatic Rings 0

Rotatable Bonds 15

Van der Waals Molecular Volume 387.95

Topological Polar Surface Area 97.99

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 5.47

Molar Refractivity 101.18

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