Structure Database (LMSD)

Common Name
Neodunol
Systematic Name
Synonyms
LM ID
LMPK12070007
Formula
C17H12O4
Exact Mass
Calculate m/z
280.07356
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)
UUDOMPYHVUEXEE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4=CC(O)=CC=C4C3COC=1C=2

Other Databases

HMDB ID
HMDB0033743
CHEBI ID
174666
METABOLOMICS ID
FLID1ANF0001
PubChem CID
44257431

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 5
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 235.74
Topological Polar Surface Area 54.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.65
Molar Refractivity 76.31

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Updated at
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