Structure Database (LMSD)

Common Name
10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid
Systematic Name
10,11-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid
Synonyms
  • (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid
LM ID
LMFA01020279
Formula
C16H26O3
Exact Mass
Calculate m/z
266.188195
Sum Composition
FA 16:3;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]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
CZRJNVJQSPMQTQ-DABJYTMYSA-N
InChi (Click to copy)
InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16-/m1/s1
SMILES (Click to copy)
[C@H]1(CC/C(/C)=C/CC/C(/C)=C/C(=O)O)O[C@]1(C)CC

Other Databases

KEGG ID
C04834
CHEBI ID
188206
PubChem CID
5280739

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 291.45
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.66
Molar Refractivity 78.21

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Created at
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Updated at
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