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
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
SwissLipids ID

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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