Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111787
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)
STMNAPXMGWBZSF-OAYLZIFXSA-N
InChi (Click to copy)
InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)25-26(22(36)19-14(31)7-13(30)8-17(19)41-25)43-28-24(38)23(37)21(35)18(42-28)9-40-27(39)11-5-15(32)20(34)16(33)6-11/h1-8,18,21,23-24,28-35,37-38H,9H2/t18-,21-,23+,24-,28+/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(C4C=C(O)C(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0065
PubChem CID
5491813

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