Structure Database (LMSD)

Common Name
Kaempferol 3-glucoside-7,4'-dirhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111775
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
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)
HBLKSDGSFSCNRO-ZYOKPPHBSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(46-10)48-13-5-3-12(4-6-13)29-30(52-33-28(45)25(42)21(38)17(9-34)51-33)22(39)18-15(35)7-14(8-16(18)50-29)49-32-27(44)24(41)20(37)11(2)47-32/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31-,32-,33-/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[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0053
PubChem CID
44258847

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 618.49
Topological Polar Surface Area 314.33
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 2.24
Molar Refractivity 178.22

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Created at
-
Updated at
1st Dec 2021