Structure Database (LMSD)

O OH
Common Name
17:4(2E,4E,9E,11E)(7Me[R],10Me,13Me[S])
Systematic Name
7R,10,13S-trimethyl-2E,4E,9E,11E-heptadecatetraenoic acid
Synonyms
LM ID
LMFA01030905
Formula
C20H32O2
Exact Mass
Calculate m/z
304.24023
Sum Composition
FA 20:4
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]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JTDJCVRRVWWYRM-WKXRJPBKSA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-5-6-10-17(2)13-15-19(4)16-14-18(3)11-8-7-9-12-20(21)22/h7-9,12-13,15-18H,5-6,10-11,14H2,1-4H3,(H,21,22)/b8-7+,12-9+,15-13+,19-16+/t17-,18+/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/C[C@@H](C)C/C=C(\C)/C=C/[C@@H](C)CCCC)(=O)O

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

Other Databases

PubChem CID
52921857

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 358.94
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.93
Molar Refractivity 95.90

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Created at
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Updated at
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