Structure Database (LMSD)

Common Name
6a-Hydroxyisomedicarpin
Systematic Name
6a,9-Dihydroxy-3-methoxypterocarpan
Synonyms
LM ID
LMPK12070132
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
MENGTHFLVHDIFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-19-10-3-4-11-13(7-10)20-8-16(18)12-5-2-9(17)6-14(12)21-15(11)16/h2-7,15,17-18H,8H2,1H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=CC(O)=CC=C4C3(O)COC=2C=1

Other Databases

HMDB ID
HMDB0034114
CHEBI ID
174730
METABOLOMICS ID
FLIDHXNS0007
PubChem CID
44257486

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 242.23
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.40
Molar Refractivity 74.35

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Updated at
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