Structure Database (LMSD)

Systematic Name
12R,13R-dihydroxy-eicosa-5Z,8Z,10E,14Z,17Z-pentaenoic acid
Synonyms
LM ID
LMFA03070060
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Farlowia mollis (#42016)
Florideophyceae (#2806)
Three new and bioactive icosanoids from the temperate red marine alga Farlowia mollis.,
Lipids, 1989
Pubmed ID: 2547132

String Representations

InChiKey (Click to copy)
XJVATZRQYYFGGW-BTVANTHESA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)/b4-3-,8-6-,10-7-,15-12-,16-13+/t18-,19-/m1/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C=C\[C@@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O

Other Databases

PubChem CID
23427579

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.51
Molar Refractivity 99.75

Admin

Created at
15th Nov 2020
Updated at
15th Nov 2020