Structure Database (LMSD)

Common Name
Kaempferol 4'-methyl ether 3-(4Rha-rhamnosylrutinoside)
Systematic Name
Synonyms
LM ID
LMPK12110558
Formula
C34H42O19
Exact Mass
Calculate m/z
754.232035
Status
Active
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)
IQEWNPJKSYWEAX-CMLRIGFRSA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-11-20(37)23(40)26(43)33(48-11)52-29-12(2)49-32(28(45)25(29)42)47-10-18-21(38)24(41)27(44)34(51-18)53-31-22(39)19-16(36)8-14(35)9-17(19)50-30(31)13-4-6-15(46-3)7-5-13/h4-9,11-12,18,20-21,23-29,32-38,40-45H,10H2,1-3H3/t11-,12-,18+,20-,21+,23+,24-,25-,26+,27+,28+,29-,32+,33-,34-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FABGS0011
PubChem CID
44257995

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 635.79
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.24
Molar Refractivity 182.92

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Created at
-
Updated at
25th Sep 2021