Structure Database (LMSD)

Common Name
Glycyphyllin
Systematic Name
Synonyms
LM ID
LMPK12120516
Formula
C21H24O9
Exact Mass
Calculate m/z
420.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GLLUYNRFPAMGQR-PPNXFBDMSA-N
InChi (Click to copy)
InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)CCC2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C=1

Other Databases

KEGG ID
C09754
CHEBI ID
27400
METABOLOMICS ID
FL1DAAGS0001
PubChem CID
442412

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 373.61
Topological Polar Surface Area 158.98
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.26
Molar Refractivity 106.07

Admin

Created at
-
Updated at
5th Oct 2021