Structure Database (LMSD)

Common Name
Immaculoside
Systematic Name
7-Hydroxy-5,8-dimethoxyflavone 7-glucoside
Synonyms
LM ID
LMPK12111328
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
RFPZMLBYLHIANF-PUIBNRJISA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-29-14-9-15(32-23-20(28)19(27)18(26)16(10-24)33-23)21(30-2)22-17(14)12(25)8-13(31-22)11-6-4-3-5-7-11/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/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(OC)=C2OC(C3C=CC=CC=3)=CC(=O)C2=C(OC)C=1

Other Databases

METABOLOMICS ID
FL3FF9GS0010
PubChem CID
101591998

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.27
Molar Refractivity 118.58

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Created at
-
Updated at
23rd Sep 2021