Structure Database (LMSD)

Common Name
Kaempferol 7-methyl ether 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]
Systematic Name
Synonyms
LM ID
LMPK12112581
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
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)
ORQXPQKGHOWSDB-GVECRRTDSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-12-20(37)23(40)24(41)30(48-12)51-27-21(38)18(9-46-32-29(43)33(44,10-34)11-47-32)50-31(25(27)42)52-28-22(39)19-16(36)7-15(45-2)8-17(19)49-26(28)13-3-5-14(35)6-4-13/h3-8,12,18,20-21,23-25,27,29-32,34-38,40-44H,9-11H2,1-2H3/t12-,18+,20-,21+,23+,24+,25+,27-,29-,30-,31-,32+,33+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)O)CO[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCAGS0009
PubChem CID
44259563

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 618.49
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.85
Molar Refractivity 178.30

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Created at
-
Updated at
2nd Jan 2022