Structure Database (LMSD)

Common Name
6-C-Glucopyranosylpilloin
Systematic Name
Pilloin 6-C-β-D-glucoside
Synonyms
  • 6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
LM ID
LMPK12111054
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AADKXIMJEZKHCG-QJLVSEQISA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-31-12-4-3-9(5-10(12)25)13-6-11(26)17-15(33-13)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FCECS0001
PubChem CID
44258386

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 119.72

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Created at
-
Updated at
20th Dec 2021