Structure Database (LMSD)

Common Name
Mirificoumestan hydrate
Systematic Name
3,9-Dihydroxy-8-methoxy-7-(3-hydroxy-3-methylbutyl)coumestan
Synonyms
LM ID
LMPK12090023
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
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)
TUTUMQZQMWKQLL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-21(2,25)7-6-12-16-15(9-13(23)18(12)26-3)27-19-11-5-4-10(22)8-14(11)28-20(24)17(16)19/h4-5,8-9,22-23,25H,6-7H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C(CCC(O)(C)C)=C(OC)C(O)=CC=4OC=3C=2C=C1

Other Databases

METABOLOMICS ID
FLIE1CNI0002
PubChem CID
13964267

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 319.23
Topological Polar Surface Area 113.27
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.00
Molar Refractivity 104.88

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Updated at
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