Structure Database (LMSD)

Common Name
Bryacarpene 4
Systematic Name
4-Hydroxy-3,9,10-trimethoxypterocarpene
Synonyms
LM ID
LMPK12070155
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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)
VXLPCXJIKXLNSX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,19H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=C(OC)C(OC)=CC=C4C=3COC=2C=1O

Other Databases

METABOLOMICS ID
FLIDWXNS0007
PubChem CID
44257502

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 282.98
Topological Polar Surface Area 70.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.36
Molar Refractivity 87.63

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