Structure Database (LMSD)

Common Name
Montiporic acid C
Systematic Name
11-Dodecene-2,4-diynyloxy-acetic acid
Synonyms
LM ID
LMFA10000016
Formula
C14H18O3
Exact Mass
Calculate m/z
234.125595
Sum Composition
FA 14:5;O
Status
Active
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)
Cytotoxic diacetylenes from the stony coral Montipora species.,
J Nat Prod, 2001
Pubmed ID: 11520227

String Representations

InChiKey (Click to copy)
KQGCGUWZWKPROC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H18O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2H,1,3-7,12-13H2,(H,15,16)
SMILES (Click to copy)
O(CC(=O)O)CC#CC#CCCCCCC=C

Other Databases

PubChem CID
10999666

Calculated Physicochemical Properties

Heavy Atoms 17
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 261.29
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.80
Molar Refractivity 68.27

Admin

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