Structure Database (LMSD)

Common Name
(-)-Glyceollin I
Systematic Name
(6aS,11aS)-2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-h][1]benzopyran-6a,9(11aH)-diol
Synonyms
LM ID
LMPK12070123
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Glycine max (#3847)
Magnoliopsida (#3398)
New pterocarpinoid phytoalexins of soybean,
J Chem Soc, Chemical Comm, 1976

String Representations

InChiKey (Click to copy)
YIFYYPKWOQSCRI-AZUAARDMSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(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=1C1OC[C@@]3(O)C4C=CC(O)=CC=4O[C@@]3([H])C=1C=C2

Other Databases

KEGG ID
C01701
CHEBI ID
16470
METABOLOMICS ID
FLIDHXNP0001
PubChem CID
162807

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
2nd Feb 2026