Structure Database (LMSD)

Common Name
Neoraufurane
Systematic Name
Synonyms
LM ID
LMPK12160047
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LROKNLVNTRTDCU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-11(21)8-15(12)22/h4-10,21-22H,1-3H3
SMILES (Click to copy)
C1(O)C=CC(C2OC3=CC4OC(C)(C)C=CC=4C(OC)=C3C=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FLII1LNP0001
PubChem CID
44260112

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 306.15
Topological Polar Surface Area 72.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.47
Molar Refractivity 95.52

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Updated at
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