Structure Database (LMSD)

Common Name
Glyceollidin I
Systematic Name
3,6a,9-Trihydroxy-4-prenylpterocarpan
Synonyms
LM ID
LMPK12070116
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
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)
NLHMQOCIFRDSNU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(O)=CC=C4C3(O)COC=2C=1C/C=C(/C)\C

Other Databases

HMDB ID
HMDB0034026
CHEBI ID
174569
METABOLOMICS ID
FLIDHXNI0004
PubChem CID
44257483

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 308.79
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.60
Molar Refractivity 92.60

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Updated at
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