Structure Database (LMSD)

O OH
Common Name
17:4(2E,4E,9E,11E)(8Me[R],10Me,15Me[R])
Systematic Name
8R,10,15R-trimethyl-2E,4E,9E,11E-heptadecatetraenoic acid
Synonyms
LM ID
LMFA01020381
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]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
KVMAVNKSYPGPGY-LOFSKYOMSA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-5-17(2)12-10-11-14-19(4)16-18(3)13-8-6-7-9-15-20(21)22/h6-7,9,11,14-18H,5,8,10,12-13H2,1-4H3,(H,21,22)/b7-6+,14-11+,15-9+,19-16+/t17-,18-/m1/s1
SMILES (Click to copy)
C(/C=C/C=C/CC[C@@H](C)/C=C(\C)/C=C/CC[C@H](C)CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cortispongilla barroisi (#756340)
Demospongiae (#6042)
Multibranched polyunsaturated and very-long-chain fatty acids of freshwater Israeli sponges.,
J Nat Prod, 2002
Pubmed ID: 12027746

Other Databases

CHEBI ID
187938
PubChem CID
52921794

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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Updated at
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