Structure Database (LMSD)

Common Name
Serratin 7-O-glucoside
Systematic Name
5,7-Dihydroxy-4-phenylcoumarin 7-O-glucoside
Synonyms
LM ID
LMPK12100012
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KEEXAAKXZAAECE-CMWLGVBASA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-9-15-18(25)19(26)20(27)21(30-15)28-11-6-13(23)17-12(10-4-2-1-3-5-10)8-16(24)29-14(17)7-11/h1-8,15,18-23,25-27H,9H2/t15-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNAA9GS0001
PubChem CID
44257537

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 151.89
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.96
Molar Refractivity 107.14

Admin

Created at
-
Updated at
23rd Sep 2021