Structure Database (LMSD)

Common Name
4-Hydroxymaackiain
Systematic Name
3,4-Dihydroxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070080
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)
GGIPOZCJJKKBBV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c17-10-2-1-7-15-9(5-19-16(7)14(10)18)8-3-12-13(21-6-20-12)4-11(8)22-15/h1-4,9,15,17-18H,5-6H2
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1O

Other Databases

METABOLOMICS ID
FLID3CNS0001
PubChem CID
24013844

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

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