Structure Database (LMSD)

Common Name
Glabrescione A
Systematic Name
Synonyms
LM ID
LMPK12050342
Formula
C22H18O6
Exact Mass
Calculate m/z
378.11034
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
HTXILQWAWXIRPW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O6/c1-11(2)16-7-13-17(28-16)8-19-20(22(13)24-3)21(23)14(9-25-19)12-4-5-15-18(6-12)27-10-26-15/h4-6,8-9,16H,1,7,10H2,2-3H3
SMILES (Click to copy)
C12OC(C(C)=C)CC1=C(OC)C1C(=O)C(C3C=CC4OCOC=4C=3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIABCNF0001
PubChem CID
44257329

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 323.64
Topological Polar Surface Area 73.34
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.26
Molar Refractivity 104.15

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Updated at
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