Structure Database (LMSD)

Common Name
Trioxilin A3
Systematic Name
8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03090002
Status
Active
Exact Mass
Calculate m/z
354.240625
Formula
C20H34O5
Abbrev
FA 20:3;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hepoxilins [FA0309]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
WPLPEZUSILBTGP-CIQDQOFUSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1
SMILES (Click to copy)
C(=C/CC(O)/C=C/[C@@H](O)[C@@H](O)C/C=C\CCCCC)/CCCC(O)=O

References

Other Databases

KEGG ID
C14809
HMDB ID
HMDB0001977
CHEBI ID
36203
LIPIDBANK ID
XPR5011
PubChem CID
5283208
SwissLipids ID
SLM:000000987

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 4.21
Molar Refractivity 101.84

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Created at
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Updated at
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