Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-acetylglucoside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111805
Formula
C29H32O17
Exact Mass
Calculate m/z
652.163955
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)
SJHGQJUHKMUKMS-VZNIDZRDSA-N
InChi (Click to copy)
InChI=1S/C29H32O17/c1-10(31)41-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-14(33)6-13(42-28-24(39)22(37)19(34)16(8-30)44-28)7-15(18)43-26(27)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-25,28-30,32-35,37-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,25-,28-,29+/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=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)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0083
PubChem CID
21676292

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 541.43
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 2.13
Molar Refractivity 155.80

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Created at
-
Updated at
5th Jan 2022