Structure Database (LMSD)

Common Name
Bryacarpene 3
Systematic Name
3,8,9,10-Tetramethoxypterocarpene
Synonyms
LM ID
LMPK12070156
Formula
C19H18O6
Exact Mass
Calculate m/z
342.11034
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)
POIDJPZIKAENEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O6/c1-20-10-5-6-11-14(7-10)24-9-13-12-8-15(21-2)18(22-3)19(23-4)17(12)25-16(11)13/h5-8H,9H2,1-4H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=C(OC)C(OC)=C(OC)C=C4C=3COC=2C=1

Other Databases

METABOLOMICS ID
FLIDWXNS0008
PubChem CID
44257503

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 300.28
Topological Polar Surface Area 59.52
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.66
Molar Refractivity 92.52

Admin

Created at
-
Updated at
-