Structure Database (LMSD)

Common Name
Leptosin
Systematic Name
2-[-(3,4-Dihydroxyphenyl)methylene]-6-(β-D-glucopyranosyloxy)-7-methoxybenzofuran-3(2H)-one
Synonyms
LM ID
LMPK12130015
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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/
Coreopsis grandiflora (#13449)
Magnoliopsida (#3398)
Anthochlor Pigments. VIII. The Pigments of Coreopsis grandiflora, Nutt. III.,
J Am Chem Soc, 1951

String Representations

InChiKey (Click to copy)
NXOKVARAWXQHGX-DRASZATQSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/t15-,17-,18+,19-,22-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(OC)=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A3CGS0007
PubChem CID
42607750

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 393.49
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.62
Molar Refractivity 113.15

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Created at
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Updated at
15th Nov 2024