Structure Database (LMSD)

Common Name
6-Methoxykaempferol 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112826
Formula
C24H24O13
Exact Mass
Calculate m/z
520.121695
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)
ZUFMRXXRSIQSPO-ZWOIFGKBSA-N
InChi (Click to copy)
InChI=1S/C24H24O13/c1-9(25)34-8-14-16(28)19(31)20(32)24(36-14)37-23-18(30)15-13(7-12(27)22(33-2)17(15)29)35-21(23)10-3-5-11(26)6-4-10/h3-7,14,16,19-20,24,26-29,31-32H,8H2,1-2H3/t14-,16-,19+,20-,24+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FEAGL0010
PubChem CID
44259739

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 432.13
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.95
Molar Refractivity 126.57

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Created at
-
Updated at
22nd Dec 2021