Structure Database (LMSD)

Common Name
Glabrone
Systematic Name
Synonyms
LM ID
LMPK12050074
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
COLMVFWKLOZOOP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC4OC(C)(C)C=CC=4C=3O)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0029533
CHEBI ID
175272
METABOLOMICS ID
FLIA1LNP0001
PubChem CID
5317652

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 292.61
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 95.61

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Updated at
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