Structure Database (LMSD)

Common Name
Spinacetin 7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112926
Formula
C23H24O13
Exact Mass
Calculate m/z
508.121695
Status
Curated
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)
FBOPMOBFNZUGSZ-ZQWJBEPXSA-N
InChi (Click to copy)
InChI=1S/C23H24O13/c1-32-10-5-8(3-4-9(10)25)21-19(30)16(27)14-11(34-21)6-12(22(33-2)17(14)28)35-23-20(31)18(29)15(26)13(7-24)36-23/h3-6,13,15,18,20,23-26,28-31H,7H2,1-2H3/t13-,15-,18+,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)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0022
PubChem CID
86765217

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 417.47
Topological Polar Surface Area 210.81
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 2.39
Molar Refractivity 123.57

Admin

Created at
-
Updated at
26th Oct 2021