Structure Database (LMSD)

Common Name
4-Hydroxy-2,3,9-trimethoxypterocarpan
Systematic Name
Synonyms
LM ID
LMPK12070089
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
APDOGYRSSCEXNB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)C(OC)=CC2C3OC4=CC(OC)=CC=C4C3COC=2C=1O

Other Databases

HMDB ID
HMDB0033817
CHEBI ID
175208
METABOLOMICS ID
FLID4ANS0001
PubChem CID
12218867

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 285.62
Topological Polar Surface Area 70.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.31
Molar Refractivity 86.30

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Updated at
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