Structure Database (LMSD)

Common Name
Melilotocarpan E
Systematic Name
4,9-Dihydroxy-3,10-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070085
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
AHWUIMDBTDTTRI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-12-6-4-9-14-10(7-22-15(9)13(12)19)8-3-5-11(18)17(21-2)16(8)23-14/h3-6,10,14,18-19H,7H2,1-2H3
SMILES (Click to copy)
C1(OC)=C(O)C2OCC3C4C=CC(O)=C(OC)C=4OC3C=2C=C1

Other Databases

HMDB ID
HMDB0033683
CHEBI ID
175054
METABOLOMICS ID
FLID3CNS0006
PubChem CID
44257462

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 81.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 81.41

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Updated at
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