Structure Database (LMSD)

Common Name
Kaempferol 7-(6''-p-succinylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111894
Formula
C25H24O14
Exact Mass
Calculate m/z
548.116611
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)
PWNYDKNWURDPSO-MKKGPPFNSA-N
InChi (Click to copy)
InChI=1S/C25H24O14/c26-11-3-1-10(2-4-11)24-22(34)20(32)18-13(27)7-12(8-14(18)38-24)37-25-23(35)21(33)19(31)15(39-25)9-36-17(30)6-5-16(28)29/h1-4,7-8,15,19,21,23,25-27,31,33-35H,5-6,9H2,(H,28,29)/t15-,19-,21+,23-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCC(O)=O)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0058
PubChem CID
44258964

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 455.58
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.79
Molar Refractivity 131.21

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Created at
-
Updated at
7th Jan 2022