Structure Database (LMSD)

Common Name
(5Z,9Z)-2-methoxy-hexacosadienoic acid
Systematic Name
(5Z,9Z)-2-methoxy-5,9-hexacosadienoic acid
Synonyms
LM ID
LMFA01080023
Formula
C27H50O3
Exact Mass
Calculate m/z
422.375995
Sum Composition
FA 27:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Topsentia (#279594)
Demospongiae (#6042)
Novel naturally occurring α-methoxy acids from the phospholipids of caribbean sponges,
Tetrahedron, 1992

String Representations

InChiKey (Click to copy)
USCVSTUZLRXEMP-ZCIBKELESA-N
InChi (Click to copy)
InChI=1S/C27H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,23-22-
SMILES (Click to copy)
C(=C/CC/C=C\CCCCCCCCCCCCCCCC)/CCC(OC)C(=O)O

Other Databases

CHEBI ID
187350
PubChem CID
23427167

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 494.11
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.92
Molar Refractivity 130.62

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Created at
-
Updated at
14th Jun 2021