Structure Database (LMSD)

Common Name
Neoraucarpan
Systematic Name
3,4-Dimethoxy-8,9-methylenedioxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070079
Formula
C23H24O6
Exact Mass
Calculate m/z
396.15729
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)
XWPFSIAQJJWHLN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H24O6/c1-12(2)5-6-13-7-15-21-16(10-26-22(15)23(25-4)20(13)24-3)14-8-18-19(28-11-27-18)9-17(14)29-21/h5,7-9,16,21H,6,10-11H2,1-4H3
SMILES (Click to copy)
C1(OC)C(C/C=C(\C)/C)=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1OC

Other Databases

METABOLOMICS ID
FLID3CNI0002
PubChem CID
44257461

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 357.12
Topological Polar Surface Area 63.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 4.84
Molar Refractivity 107.34

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Updated at
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