Structure Database (LMSD)

Common Name
2-Hydroxymaackiain
Systematic Name
2,3-Dihydroxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070069
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
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)
QNMYAYDPWHAXCP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c17-10-1-8-12(3-11(10)18)19-5-9-7-2-14-15(21-6-20-14)4-13(7)22-16(8)9/h1-4,9,16-18H,5-6H2
SMILES (Click to copy)
C1(O)=CC2OCC3C4C=C5OCOC5=CC=4OC3C=2C=C1O

Other Databases

METABOLOMICS ID
FLID2CNS0005
PubChem CID
14680315

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 238.66
Topological Polar Surface Area 85.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.72
Molar Refractivity 74.43

Admin

Created at
-
Updated at
-