Structure Database (LMSD)

Common Name
Baicalein 6-methyl ether 7-glucosyl-(1->3)-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111092
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
YCBQJLWCMJJUTP-LKKWQATMSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-11-19(31)26(42-27-23(35)22(34)20(32)17(10-29)41-27)24(36)28(38-11)40-16-9-15-18(21(33)25(16)37-2)13(30)8-14(39-15)12-6-4-3-5-7-12/h3-9,11,17,19-20,22-24,26-29,31-36H,10H2,1-2H3/t11-,17+,19-,20+,22-,23+,24+,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FE9GS0012
PubChem CID
101428229

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.25
Molar Refractivity 147.47

Admin

Created at
-
Updated at
20th Dec 2021