Structure Database (LMSD)

Systematic Name
3-Hydroxy-4-methoxy-8,9-methylenedioxypterocarpene
Synonyms
LM ID
LMPK12070153
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
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)
GCMNUBMUFAKPBL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,18H,6-7H2,1H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C=3COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIDWXNS0005
PubChem CID
44257500

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 253.32
Topological Polar Surface Area 74.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.07
Molar Refractivity 80.65

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