Structure Database (LMSD)

Common Name
Puerarostan
Systematic Name
3,9-Dihydroxy-4-methoxy-8-prenylcoumestan
Synonyms
LM ID
LMPK12090035
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
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)
HTBLUBGREJMDMP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-10(2)4-5-11-8-13-16(9-15(11)23)26-18-12-6-7-14(22)20(25-3)19(12)27-21(24)17(13)18/h4,6-9,22-23H,5H2,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(=O)C3C4C=C(C/C=C(/C)\C)C(O)=CC=4OC=3C=2C=C1

Other Databases

METABOLOMICS ID
FLIE3ANI0001
PubChem CID
14188404

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 307.80
Topological Polar Surface Area 93.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.52
Molar Refractivity 102.89

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Updated at
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