Structure Database (LMSD)

Common Name
Sphenostylin B
Systematic Name
(6aS,11aS)-3,6a,8-Trihydroxy-9-methoxy-10-prenylpterocarpan
Synonyms
LM ID
LMPK12070118
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VNKBPGVSBWRHTG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-11(2)4-6-14-18-15(9-16(23)19(14)25-3)21(24)10-26-17-8-12(22)5-7-13(17)20(21)27-18/h4-5,7-9,20,22-24H,6,10H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OCC3(O)C4C=C(O)C(OC)=C(C/C=C(/C)\C)C=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHXNI0006
PubChem CID
13946352

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 334.88
Topological Polar Surface Area 92.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.61
Molar Refractivity 99.15

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Created at
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Updated at
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