Structure Database (LMSD)

Common Name
Glabrescin
Systematic Name
Synonyms
LM ID
LMPK12160027
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DEYPZCRLBDIJTO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-11(2)15-8-13-16(29-15)9-18-20(21(13)25-3)22(26-4)19(23(24)30-18)12-5-6-14-17(7-12)28-10-27-14/h5-7,9,15H,1,8,10H2,2-4H3
SMILES (Click to copy)
C12OC(C(C)=C)CC1=C(OC)C1C(OC)=C(C3=CC=C4OCOC4=C3)C(=O)OC=1C=2

Other Databases

METABOLOMICS ID
FLIHBCNF0001
PubChem CID
44260105

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 82.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.27
Molar Refractivity 110.70

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Updated at
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