Structure Database (LMSD)

Common Name
Neoraufuracin
Systematic Name
Synonyms
LM ID
LMPK12130057
Formula
C22H26O9
Exact Mass
Calculate m/z
434.157685
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Neorautanenia amboensis (#1888375)
Magnoliopsida (#3398)
Neoraufuracin and ambofuracin. Two novel 2-benzyl-2-O-(methyl-β-D-glucopyranos-2-yl)-trans-2,3-dihydrobenzofurans. Synthesis of the methylated aglycone,
J. Chem. Soc., Perkin Trans. 1, 1982

String Representations

InChiKey (Click to copy)
NYWDXRKGBVXINM-OWLUANBVSA-N
InChi (Click to copy)
InChI=1S/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1
SMILES (Click to copy)
C12[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC)[C@@H](CC3C=CC(O)=CC=3)OC=1C=C(O)C=C2

Other Databases

METABOLOMICS ID
FL1AUNGS0001
PubChem CID
42607784

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 381.19
Topological Polar Surface Area 142.21
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.62
Molar Refractivity 110.28

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Created at
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Updated at
13th Oct 2021