Structure Database (LMSD)

Common Name
Montiporic acid B
Systematic Name
13-tetradecene-2,4-diynyloxy-acetic acid
Synonyms
LM ID
LMFA10000014
Formula
C16H22O3
Exact Mass
Calculate m/z
262.156895
Sum Composition
FA 16:5;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)
ODJULCBAODTNBX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2H,1,3-9,14-15H2,(H,17,18)
SMILES (Click to copy)
C(COCC#CC#CCCCCCCCC=C)(=O)O

Other Databases

PubChem CID
177349

Calculated Physicochemical Properties

Heavy Atoms 19
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 295.89
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.58
Molar Refractivity 77.50

Admin

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