Structure Database (LMSD)

Common Name
(-)-Glyceollin II
Systematic Name
Synonyms
LM ID
LMPK12070124
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DDJVLBCETGUEBO-AZUAARDMSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C=C1[C@]3([H])OC4C=C(O)C=CC=4[C@]3(O)COC1=C2

Other Databases

KEGG ID
C10422
CHEBI ID
52127
METABOLOMICS ID
FLIDHXNP0002
PubChem CID
181883

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 296.43
Topological Polar Surface Area 74.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.86
Molar Refractivity 92.05

Admin

Created at
-
Updated at
-