Structure Database (LMSD)

HO OH
Common Name
Lunularin
Systematic Name
Synonyms
LM ID
LMPK13090039
Formula
C14H14O2
Exact Mass
Calculate m/z
214.09938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
ILEYXPCRQKRNIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
SMILES (Click to copy)
C1=CC=C(CCC2=CC=C(O)C=C2)C=C1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lunularia cruciata (#56931)
Marchantiopsida (#186770)
Lunularic acid and related compounds in liverworts, algae and Hydrangea,
Phytochemistry, 1977
Apium graveolens Dulce Group (#117781)
Magnoliopsida (#3398)
[Chemical constituents of fresh celery].,
Zhongguo Zhong Yao Za Zhi, 2009
Pubmed ID: 19777835

Other Databases

Wikipedia
Lunularin
KEGG ID
C10269
CHEBI ID
6568
PubChem CID
181511

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 205.98
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 2.88
Molar Refractivity 63.62

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Created at
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Updated at
5th Feb 2022