Structure Database (LMSD)

Common Name
Kaempferol 4'-rhamninoside
Systematic Name
Synonyms
LM ID
LMPK12111880
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
NBJVIDFSRVGUSN-RRWMRRBASA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)32(48-10)52-30-20(37)11(2)47-31(28(30)45)46-9-17-21(38)24(41)27(44)33(51-17)49-14-5-3-12(4-6-14)29-25(42)22(39)18-15(35)7-13(34)8-16(18)50-29/h3-8,10-11,17,19-21,23-24,26-28,30-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,26+,27+,28+,30+,31+,32-,33+/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](C)O2)O1)C1C=CC(=CC=1)C1OC2C=C(O)C=C(O)C=2C(=O)C=1O

Other Databases

METABOLOMICS ID
FL5FAAGS0044
PubChem CID
100998066

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 2.94
Molar Refractivity 178.03

Admin

Created at
-
Updated at
6th Jan 2022