Structure Database (LMSD)

O OH
Common Name
16:3(2E,10E,12E)(3Me,5Me[R],7My,15Me)
Systematic Name
3,5R,15-trimethyl-7-methylene-2E,10E,12E-hexadecatrienoic acid
Synonyms
LM ID
LMFA01020367
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)
XQIKRXUJLGQAKM-DNIQSHCLSA-N
InChi (Click to copy)
InChI=1S/C20H32O2/c1-16(2)11-9-7-6-8-10-12-17(3)13-18(4)14-19(5)15-20(21)22/h6-9,15-16,18H,3,10-14H2,1-2,4-5H3,(H,21,22)/b8-6+,9-7+,19-15+/t18-/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/C[C@H](C)CC(=C)CC/C=C/C=C/CC(C)C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Nudospongilla (#2627657)
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
187946
PubChem CID
52921782

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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