Structure Database (LMSD)

Common Name
2-methoxy-5Z-hexadecenoic acid
Systematic Name
2-methoxy-5Z-hexadecenoic acid
Synonyms
LM ID
LMFA01080001
Formula
C17H32O3
Exact Mass
Calculate m/z
284.235146
Sum Composition
FA 17:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Tethya (#34493)
Demospongiae (#6042)
Two novel naturally occurring alpha-methoxy acids from the phospholipids of two Caribbean sponges.,
Lipids, 1992
Pubmed ID: 1608309

String Representations

InChiKey (Click to copy)
IZQFBIOUXQEERU-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/b13-12-
SMILES (Click to copy)
OC(C(OC)CC/C=C\CCCCCCCCCC)=O

Other Databases

KEGG ID
C13792
CHEBI ID
34293
PubChem CID
5282257

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 323.75
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.24
Molar Refractivity 84.55

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Created at
-
Updated at
14th Jun 2021