Structure Database (LMSD)

Common Name
Leridal
Systematic Name
Synonyms
LM ID
LMPK12140198
Formula
C18H16O5
Exact Mass
Calculate m/z
312.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HGTSZOYDQGUVER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3
SMILES (Click to copy)
C1(C=O)C(OC)=C(C)C2OC(C3C=CC=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FA9NM0012
PubChem CID
42607880

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 283.91
Topological Polar Surface Area 74.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.23
Molar Refractivity 83.54

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Updated at
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