Structure Database (LMSD)

Common Name
Neoraucarpanol
Systematic Name
3-Hydroxy-4-methoxy-8,9-methylenedioxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070078
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
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)
DFYMDQGSLUSMGL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-11(2)4-5-12-6-14-20-15(9-25-21(14)22(24-3)19(12)23)13-7-17-18(27-10-26-17)8-16(13)28-20/h4,6-8,15,20,23H,5,9-10H2,1-3H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1OC

Other Databases

METABOLOMICS ID
FLID3CNI0001
PubChem CID
44257460

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 339.82
Topological Polar Surface Area 74.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.53
Molar Refractivity 102.45

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Updated at
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