Structure Database (LMSD)

O OH
Common Name
16:2(2E,4E)(5Me,7Me[S])
Systematic Name
5,7S-methyl-2E,4E-hexadecadienoic acid
Synonyms
LM ID
LMFA01020377
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
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]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
IKCOREQMJNIDSQ-KSSGDZMESA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-12-16(2)15-17(3)13-11-14-18(19)20/h11,13-14,16H,4-10,12,15H2,1-3H3,(H,19,20)/b14-11+,17-13+/t16-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C(\C)/C[C@@H](C)CCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

Other Databases

PubChem CID
52921791

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 329.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.74
Molar Refractivity 86.92

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Created at
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Updated at
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