Structure Database (LMSD)

Common Name
Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside]
Systematic Name
Synonyms
  • Rhamnocitrin-3-O-{[3-hydroxy-3-methylglutaroyl(1->6)][beta-D-apiofuranosyl(1->2)]}-beta-D-galactopyranoside
LM ID
LMPK12112585
Formula
C33H38O19
Exact Mass
Calculate m/z
738.200735
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)
XFTBRZGXKCHGKC-AZOHPAJYSA-N
InChi (Click to copy)
InChI=1S/C33H38O19/c1-32(44,9-20(37)38)10-21(39)47-11-19-23(40)25(42)28(52-31-29(43)33(45,12-34)13-48-31)30(50-19)51-27-24(41)22-17(36)7-16(46-2)8-18(22)49-26(27)14-3-5-15(35)6-4-14/h3-8,19,23,25,28-31,34-36,40,42-45H,9-13H2,1-2H3,(H,37,38)/t19-,23+,25+,28-,29+,30+,31+,32?,33-/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO3)(CO)O)[C@@H](O)[C@@H](O)[C@@H](COC(=O)CC(C)(O)CC(=O)O)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCAGS0013
PubChem CID
21668678

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 625.57
Topological Polar Surface Area 305.94
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 3.02
Molar Refractivity 176.40

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Created at
-
Updated at
2nd Jan 2022