Structure Database (LMSD)

Common Name
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]
Systematic Name
Synonyms
LM ID
LMPK12111785
Formula
C27H28O15
Exact Mass
Calculate m/z
592.142826
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)
ZALWWUJLKFBCQF-ZKZRXTDRSA-N
InChi (Click to copy)
InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)/t16-,20-,22+,23-,26+,27?/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(CC(CC(=O)O)(C)O)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0063
PubChem CID
54536967

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 498.97
Topological Polar Surface Area 255.95
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.83
Molar Refractivity 142.35

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Created at
-
Updated at
5th Jan 2022