Structure Database (LMSD)

Common Name
Isoscutellarein 8-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111341
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
Status
Active
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)
FBDUYUDFMFZSDJ-ZUGPOPFOSA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGS0002
PubChem CID
14332450

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 371.44
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.18
Molar Refractivity 110.53

Admin

Created at
-
Updated at
22nd Nov 2021