Structure Database (LMSD)

Systematic Name
3-Hydroxy-8,9-dimethoxycoumestan
Synonyms
LM ID
LMPK12090028
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
PKLPURDVDNBFCI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=C(OC)C=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0030561
CHEBI ID
174243
METABOLOMICS ID
FLIE1CNS0004
PubChem CID
5748556

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 241.24
Topological Polar Surface Area 82.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 84.64

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Updated at
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