Structure Database (LMSD)

Common Name
Sphenostylin C
Systematic Name
(6aS,11aS)-3,6a,8-Trihydroxy-9-methoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan
Synonyms
LM ID
LMPK12070120
Formula
C21H24O7
Exact Mass
Calculate m/z
388.152205
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)
GOAAFLGCSWDGQK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O7/c1-20(2,24)7-6-13-17-14(9-15(23)18(13)26-3)21(25)10-27-16-8-11(22)4-5-12(16)19(21)28-17/h4-5,8-9,19,22-25H,6-7,10H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OCC3(O)C4C=C(O)C(OC)=C(CCC(O)(C)C)C=4OC3C=2C=C1

Other Databases

CHEBI ID
186151
METABOLOMICS ID
FLIDHXNI0008
PubChem CID
13946354

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 346.31
Topological Polar Surface Area 112.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.09
Molar Refractivity 101.15

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Updated at
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