Structure Database (LMSD)

Common Name
16:2(2E,4E)(4Me,6Me[S])
Systematic Name
4,6S-dimethyl-2E,4E-hexadecadienoic acid
Synonyms
LM ID
LMFA01020369
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Multibranched polyunsaturated and very-long-chain fatty acids of freshwater Israeli sponges.,
J Nat Prod, 2002
Pubmed ID: 12027746

String Representations

InChiKey (Click to copy)
JYGBGHZWUDFYIP-UAOWLTOQSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-11-12-16(2)15-17(3)13-14-18(19)20/h13-16H,4-12H2,1-3H3,(H,19,20)/b14-13+,17-15+/t16-/m0/s1
SMILES (Click to copy)
C(/C=C/C(/C)=C/[C@@H](C)CCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
196566
PubChem CID
52921784

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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