Structure Database (LMSD)

Common Name
HSN-S1
Systematic Name
2R,3R,4R,5R,6-pentahydroxyhexyl octadeca-6Z,9Z,12Z,15Z-tetraenoate
Synonyms
  • Stearidonoly mannitol
LM ID
LMFA07011198
Formula
C24H40O7
Exact Mass
Calculate m/z
440.277405
Sum Composition
WE 24:4;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sargassum fusiforme (#590727)
Phaeophyceae (#2870)
Antibacterial and Immunosuppressive Effects of a Novel Marine Brown Alga-Derived Ester in Atopic Dermatitis.,
Mar Drugs, 2024
Pubmed ID: 39195470

String Representations

InChiKey (Click to copy)
KIZMVIIFEMISGO-ZTAXKTKCSA-N
InChi (Click to copy)
InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h3-4,6-7,9-10,12-13,20-21,23-27,29-30H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-/t20-,21-,23-,24-/m1/s1
SMILES (Click to copy)
C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 472.09
Topological Polar Surface Area 127.45
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.05
Molar Refractivity 124.27

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Created at
20th Sep 2024
Updated at
20th Sep 2024