Structure Database (LMSD)

Common Name
Edudiol
Systematic Name
3,9-Dihydroxy-1-methoxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070095
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)
HCBAFFVITJAXJE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(OC)C2C3OC4=CC(O)=CC=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDBANI0002
PubChem CID
44257469

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 4.51
Molar Refractivity 98.00

Admin

Created at
-
Updated at
-