Structure Database (LMSD)

Systematic Name
2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
Synonyms
LM ID
LMPK12090048
Formula
C18H12O8
Exact Mass
Calculate m/z
356.05322
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)
POCRQIUFZUZJBZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O8/c1-21-12-5-11-14(17(22-2)15(12)19)16-13(18(20)26-11)7-3-9-10(24-6-23-9)4-8(7)25-16/h3-5,19H,6H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=C(OC)C2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1

Other Databases

CHEBI ID
166607
METABOLOMICS ID
FLIEECNS0001
PubChem CID
44257536

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 274.66
Topological Polar Surface Area 102.80
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 3.92
Molar Refractivity 88.99

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Updated at
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