Structure Database (LMSD)

Common Name
Lunularic acid
Systematic Name
Synonyms
LM ID
LMPK13090038
Status
Active
Exact Mass
Calculate m/z
258.08921
Formula
C15H14O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
GFSQDOUEUWXRSL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
SMILES (Click to copy)
C1=CC=C(CCC2=CC=C(O)C=C2)C(C(=O)O)=C1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lunularia cruciata (#56931)
Marchantiopsida (#186770)
Lunularic acid, a common endogenous growth inhibitor of liverworts.,
Planta, 1971
Pubmed ID: 24493279

Other Databases

Wikipedia
Lunularic_acid
KEGG ID
C10268
CHEBI ID
6567
PubChem CID
161413

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 238.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.58
Molar Refractivity 70.58

Admin

Created at
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Updated at
5th Feb 2022