Structure Database (LMSD)

Common Name
Glyceollin IV
Systematic Name
6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070117
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
Status
Curated
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)
WOKIXZBYDPTMJD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3
SMILES (Click to copy)
C1(OC)C(C/C=C(\C)/C)=CC2C3OC4=CC(O)=CC=C4C3(O)COC=2C=1

Other Databases

HMDB ID
HMDB0034264
METABOLOMICS ID
FLIDHXNI0005
PubChem CID
5317742

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 326.09
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.91
Molar Refractivity 97.49

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Updated at
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