Structure Database (LMSD)

Common Name
Kaempferol 3-(3'',4''-diacetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111947
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
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)
ZZHGMPLMFXXKJP-AZIDITQVSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-10(27)34-22-17(9-26)37-25(20(33)24(22)35-11(2)28)38-23-19(32)18-15(31)7-14(30)8-16(18)36-21(23)12-3-5-13(29)6-4-12/h3-8,17,20,22,24-26,29-31,33H,9H2,1-2H3/t17-,20-,22-,24-,25+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0112
PubChem CID
44259017

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 446.79
Topological Polar Surface Area 204.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.51
Molar Refractivity 129.56

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Created at
-
Updated at
7th Jan 2022