Structure Database (LMSD)

Common Name
Puerarol
Systematic Name
3,9-Dihydroxy-2-geranylcoumestan
Synonyms
LM ID
LMPK12090011
Formula
C25H24O5
Exact Mass
Calculate m/z
404.162375
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)
CGMGCGYLRFAMQF-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1C/C=C(/CC/C=C(/C)\C)\C

Other Databases

METABOLOMICS ID
FLIE1ANI0005
PubChem CID
44257531

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 365.57
Topological Polar Surface Area 83.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 7.24
Molar Refractivity 119.33

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Updated at
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