Structure Database (LMSD)

O O OH
Common Name
(5Z,9Z)-2R-methoxy-25-methyl-hexacosadienoic acid
Systematic Name
(5Z,9Z)-2R-methoxy-25-methyl-5,9-hexacosadienoic acid
Synonyms
LM ID
LMFA01080035
Formula
C28H52O3
Exact Mass
Calculate m/z
436.391645
Sum Composition
FA 28:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
BMZDIRKBQQTDOM-VNYSTWBRSA-N
InChi (Click to copy)
InChI=1S/C28H52O3/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27(31-3)28(29)30/h11,13,19,21,26-27H,4-10,12,14-18,20,22-25H2,1-3H3,(H,29,30)/b13-11-,21-19-/t27-/m1/s1
SMILES (Click to copy)
C([C@H](OC)CC/C=C\CC/C=C\CCCCCCCCCCCCCCC(C)C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asteropus (#350938)
Demospongiae (#6042)
Novel Very Long-Chain α-Methoxylated Δ5,9 Fatty Acids from the Sponge Asteropus niger Are Effective Inhibitors of Topoisomerases IB.,
Lipids, 2016
Pubmed ID: 26694606

Other Databases

PubChem CID
129853996

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 511.41
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.16
Molar Refractivity 135.17

Admin

Created at
31st Mar 2020
Updated at
1st Feb 2021