Structure Database (LMSD)

Common Name
(-)-Maackiain
Systematic Name
3-Hydroxy-8,9-methylenedioxypterocarpan
Synonyms
  • Inermin
LM ID
LMPK12070050
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
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)
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC[C@@]3([H])C4C=C5OCOC5=CC=4O[C@@]3([H])C=2C=C1

Other Databases

KEGG ID
C10502
CHEBI ID
99
METABOLOMICS ID
FLID1CNS0001
PubChem CID
91510

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 229.87
Topological Polar Surface Area 65.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.02
Molar Refractivity 72.77

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Updated at
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