Structure Database (LMSD)

Common Name
Trioxilin B3
Systematic Name
10,11S,12R-trihydroxy-5Z,8Z,14Z-eicosatrienoic acid
Synonyms
LM ID
LMFA03090004
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)
GOHNIXDAQODZKP-OZPSOFALSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1
SMILES (Click to copy)
C(/C(O)[C@@H](O)[C@H](O)C/C=C\CCCCC)=C/C/C=C\CCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Arachidonic acid epoxides. Isolation and structure of two hydroxy epoxide intermediates in the formation of 8,11,12- and 10,11,12-trihydroxyeicosatrienoic acids.,
J Biol Chem, 1983
Pubmed ID: 6406490

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
XPR5111
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
-
Updated at
3rd Apr 2023