Structure Database (LMSD)

Common Name
Sphenostylin A
Systematic Name
(6aS,11aS)-6a-Hydroxy-3,8,9-trimethoxy-10-prenylpterocarpan
Synonyms
LM ID
LMPK12070119
Formula
C23H26O6
Exact Mass
Calculate m/z
398.17294
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)
BXBXADHYISQJMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O6/c1-13(2)6-8-16-20-17(11-19(26-4)21(16)27-5)23(24)12-28-18-10-14(25-3)7-9-15(18)22(23)29-20/h6-7,9-11,22,24H,8,12H2,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OCC3(O)C4C=C(OC)C(OC)=C(C/C=C(/C)\C)C=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHXNI0007
PubChem CID
13946349

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 369.48
Topological Polar Surface Area 70.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.22
Molar Refractivity 108.93

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Updated at
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