Structure Database (LMSD)

Common Name
Montiporic acid A
Systematic Name
2,4-Dodecadiynyloxy-acetic acid
Synonyms
LM ID
LMFA10000013
Formula
C14H20O3
Exact Mass
Calculate m/z
236.141245
Sum Composition
FA 14:4;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty ethers [FA10]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Montipora digitata (#46705)
Anthozoa (#6101)
Montiporic acids A and B, cytotoxic and antimicrobial polyacetylene carboxylic acids from eggs of the scleractinian coral Montipora digitata.,
J Nat Prod, 1996
Pubmed ID: 8792626

String Representations

InChiKey (Click to copy)
FNMQEBVGAFDLDK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-7,12-13H2,1H3,(H,15,16)
SMILES (Click to copy)
C(COCC#CC#CCCCCCCC)(=O)O

Other Databases

PubChem CID
177348

Calculated Physicochemical Properties

Heavy Atoms 17
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 263.93
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.02
Molar Refractivity 68.36

Admin

Created at
28th Sep 2021
Updated at
28th Sep 2021