Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnoside-7,4'-digalactoside
Systematic Name
Synonyms
LM ID
LMPK12111931
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
AWMNNTKRMYMMGP-PCOHNDDPSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(47-10)53-30-22(40)18-14(36)6-13(49-33-28(46)25(43)21(39)17(9-35)52-33)7-15(18)50-29(30)11-2-4-12(5-3-11)48-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20-,21-,23+,24-,25-,26+,27+,28+,31-,32+,33+/m0/s1
SMILES (Click to copy)
C1C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0096
PubChem CID
21576551

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.49
Molar Refractivity 180.13

Admin

Created at
-
Updated at
7th Jan 2022