Structure Database (LMSD)

Common Name
6-Methoxyhomopterocarpin
Systematic Name
(6S,6aS,11aR)-3,6,9-Trimethoxypterocarpan
Synonyms
LM ID
LMPK12070138
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
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)
KGZXHPWOBPVKDK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-19-10-4-6-12-14(8-10)22-17-13-7-5-11(20-2)9-15(13)23-18(21-3)16(12)17/h4-9,16-18H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(OC)C3C4C=CC(OC)=CC=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHYNS0001
PubChem CID
44257492

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 276.83
Topological Polar Surface Area 50.29
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.57
Molar Refractivity 84.04

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