Structure Database (LMSD)

Common Name
Glabrene
Systematic Name
Synonyms
LM ID
LMPK12080060
Formula
C20H18O4
Exact Mass
Calculate m/z
322.12051
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KKLOCFOZPFGVBB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3C=CC4OC(C)(C)C=CC=4C=3O)=CC=2C=C1

Other Databases

METABOLOMICS ID
FLICWXNP0001
PubChem CID
5317648

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 297.36
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.79
Molar Refractivity 94.32

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