Structure Database (LMSD)

Common Name
Kaempferol 3-(2Gal-glucosylrobinobioside)-7-rhamnoside
Systematic Name
Synonyms
  • Kaempferol 3-glucosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]-7-rhamnoside
LM ID
LMPK12111687
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)
CGBWBDPNSXERKW-KJYQEKQRSA-N
InChi (Click to copy)
InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)29(51)35(63-38-32(54)28(50)23(45)18(9-40)60-38)39(61-19)62-34-25(47)20-16(42)7-15(58-37-31(53)27(49)22(44)12(2)57-37)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-32,35-46,48-54H,9-10H2,1-2H3/t11-,12-,18+,19+,21-,22-,23+,24-,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0026
PubChem CID
101664492

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 2.13
Molar Refractivity 213.81

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Created at
-
Updated at
11th Nov 2021