Structure Database (LMSD)

Common Name
6a,7-Dihydroxymedicarpin
Systematic Name
3,6a,7-Trihydroxy-9-methoxypterocarpan
Synonyms
LM ID
LMPK12070134
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
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)
ABLLSLSHQGLOPV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-20-9-5-11(18)14-13(6-9)22-15-10-3-2-8(17)4-12(10)21-7-16(14,15)19/h2-6,15,17-19H,7H2,1H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=CC(O)=C4C3(O)COC=2C=1

Other Databases

METABOLOMICS ID
FLIDHXNS0009
PubChem CID
44257488

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 251.02
Topological Polar Surface Area 92.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.10
Molar Refractivity 76.02

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Updated at
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