Structure Database (LMSD)

Common Name
Maesopsin 6-beta-D-glucopyranoside
Systematic Name
2,4,6,4'-Tetrahydroxy-2-benzylcoumaranone 6-β-D-glucopyranoside
Synonyms
LM ID
LMPK12130070
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
Status
Active
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/

String Representations

InChiKey (Click to copy)
MWYRZWOULAZZHR-CTAUWVKESA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(O)(CC3C=CC(O)=CC=3)C(=O)C2=C(O)C=1

Other Databases

CHEBI ID
175597
METABOLOMICS ID
FL1BAAGS0002
PubChem CID
10765955

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 0.79
Molar Refractivity 107.78

Admin

Created at
-
Updated at
13th Oct 2021