Structure Database (LMSD)

Common Name
Oxyayanin B 3'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112937
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
MZSDWGJFUQVMRD-LKOQWUSFSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-10-5-4-9(6-11(10)36-24-21(31)20(30)17(27)14(8-25)37-24)22-23(34-3)19(29)15-12(35-22)7-13(33-2)16(26)18(15)28/h4-7,14,17,20-21,24-28,30-31H,8H2,1-3H3/t14-,17-,20+,21-,24-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FECGS0033
PubChem CID
90659102

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 128.46

Admin

Created at
-
Updated at
21st Dec 2021