Structure Database (LMSD)

Common Name
4-Hydroxydemethylmedicarpin
Systematic Name
3,4,9-Trihydroxypterocarpan
Synonyms
LM ID
LMPK12070073
Formula
C15H12O5
Exact Mass
Calculate m/z
272.068475
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)
CLHTZHIBHTWFEM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(O)=CC=C4C3COC=2C=1O

Other Databases

HMDB ID
HMDB0034002
CHEBI ID
174575
METABOLOMICS ID
FLID3ANS0002
PubChem CID
44257457

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 224.93
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.70
Molar Refractivity 69.97

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Updated at
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