Structure Database (LMSD)

Common Name
9-O-Methylneodunol
Systematic Name
Synonyms
LM ID
LMPK12070009
Formula
C18H14O4
Exact Mass
Calculate m/z
294.08921
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)
ULQNMSRMOWJVNK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O4/c1-19-11-2-3-12-14-9-21-16-8-15-10(4-5-20-15)6-13(16)18(14)22-17(12)7-11/h2-8,14,18H,9H2,1H3
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4C=C(OC)C=CC=4C3COC=1C=2

Other Databases

METABOLOMICS ID
FLID1ANF0003
PubChem CID
5260112

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 253.04
Topological Polar Surface Area 43.13
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.95
Molar Refractivity 81.19

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Updated at
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