Structure Database (LMSD)

Common Name
Sphenostylin D
Systematic Name
(6aS,11aS)-3,6a-Dihydroxy-8,9-dimethoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan
Synonyms
LM ID
LMPK12070121
Formula
C22H26O7
Exact Mass
Calculate m/z
402.167855
Status
Curated
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)
WBVOLBHXLNDIRL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H26O7/c1-21(2,24)8-7-14-18-15(10-17(26-3)19(14)27-4)22(25)11-28-16-9-12(23)5-6-13(16)20(22)29-18/h5-6,9-10,20,23-25H,7-8,11H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OCC3(O)C4C=C(OC)C(OC)=C(CCC(O)(C)C)C=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHXNI0009
PubChem CID
13946356

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 363.61
Topological Polar Surface Area 101.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.40
Molar Refractivity 106.03

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Updated at
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