Structure Database (LMSD)

Common Name
Tephrosol
Systematic Name
3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan
Synonyms
LM ID
LMPK12090034
Formula
C17H10O7
Exact Mass
Calculate m/z
326.042655
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)
BNMBLJAZXHNNMI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H10O7/c1-20-12-3-8-10(4-9(12)18)24-17(19)15-7-2-13-14(22-6-21-13)5-11(7)23-16(8)15/h2-5,18H,6H2,1H3
SMILES (Click to copy)
C1(O)C(OC)=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1

Other Databases

CHEBI ID
196335
METABOLOMICS ID
FLIE2CNS0002
PubChem CID
14704585

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 248.57
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.91
Molar Refractivity 82.44

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Updated at
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