Structure Database (LMSD)

Common Name
Kaempferol 3-O-[2''-(4'''-acetyl-rhamnosyl)-6''-glucosyl] glucoside
Systematic Name
Synonyms
LM ID
LMPK12111963
Formula
C35H42O21
Exact Mass
Calculate m/z
798.221865
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)
GLBNIGIHMJUSCH-NQFGZKPFSA-N
InChi (Click to copy)
InChI=1S/C35H42O21/c1-11-29(51-12(2)37)26(46)28(48)34(50-11)56-32-25(45)22(42)19(10-49-33-27(47)24(44)21(41)18(9-36)53-33)54-35(32)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18+,19+,21+,22+,24-,25-,26-,27+,28+,29-,32+,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0128
PubChem CID
100953252

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 668.03
Topological Polar Surface Area 340.63
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 21
logP 2.77
Molar Refractivity 189.48

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Created at
-
Updated at
7th Jan 2022