Structure Database (LMSD)

Common Name
Kaempferol 3-glucosyl-(1->3)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]
Systematic Name
Synonyms
LM ID
LMPK12111933
Formula
C39H50O24
Exact Mass
Calculate m/z
902.26921
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)
WGIYIIVVCUJTAO-LKYMEELQSA-N
InChi (Click to copy)
InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12-,18+,19+,21-,22-,23+,24-,26+,27-,28-,29+,30+,31+,33+,35+,36+,37-,38-,39-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](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](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0098
PubChem CID
10724415

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 753.88
Topological Polar Surface Area 395.55
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 2.48
Molar Refractivity 213.71

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Created at
-
Updated at
7th Jan 2022