Structure Database (LMSD)

Common Name
7E-Octadecen-9-ynoic acid
Systematic Name
7E-Octadecen-9-ynoic acid
Synonyms
  • E-7-Octadecen-9-ynoic acid
  • 18:2-delta-7t,9a
LM ID
LMFA01031047
Status
Active
Exact Mass
Calculate m/z
278.22458
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
BWSIKEZDJMZITO-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11+
SMILES (Click to copy)
C(CCCCC/C=C/C#CCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paramacrolobium coeruleum (#162869)
Magnoliopsida (#3398)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase,
J. Nat. Prod., 1989

Other Databases

PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022