Structure Database (LMSD)

Common Name
Oxyayanin B 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112936
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
ALZOYBHSLCQAQY-ZWOIFGKBSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL5FECGS0032
PubChem CID
44259826

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

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Created at
-
Updated at
15th Oct 2021