Structure Database (LMSD)

Common Name
Montiporic acid D
Systematic Name
Hexadeca-13Z,15-diene-2,4-diynyloxy-acetic acid
Synonyms
LM ID
LMFA10000015
Formula
C18H24O3
Exact Mass
Calculate m/z
288.172545
Sum Composition
FA 18:6;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)
GIQUYWSMLFXUGV-ARJAWSKDSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18(19)20/h2-4H,1,5-11,16-17H2,(H,19,20)/b4-3-
SMILES (Click to copy)
C(COCC#CC#CCCCCCCC/C=C\C=C)(=O)O

Other Databases

PubChem CID
171120994

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 327.85
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 86.64

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