Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111786
Formula
C28H24O15
Exact Mass
Calculate m/z
600.111525
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)
UWIQWJHBYRTKAL-KQOASZHBSA-N
InChi (Click to copy)
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](OC(=O)C4C=C(O)C(O)=C(O)C=4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0064
PubChem CID
5488619

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 487.73
Topological Polar Surface Area 259.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 3.35
Molar Refractivity 145.10

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Created at
-
Updated at
5th Jan 2022