Structure Database (LMSD)

Common Name
Kaempferol 3-glucosyl-(1->2)-[glucosyl-(1->3)-rhamnoside]
Systematic Name
Synonyms
LM ID
LMPK12111920
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)
YSBRVZWBIMCUQV-HLTZAYQESA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-10-19(39)28(51-31-25(45)23(43)20(40)16(8-34)49-31)30(53-32-26(46)24(44)21(41)17(9-35)50-32)33(47-10)52-29-22(42)18-14(38)6-13(37)7-15(18)48-27(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-21,23-26,28,30-41,43-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23-,24-,25+,26+,28+,30+,31-,32-,33-/m0/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@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0085
PubChem CID
101036020

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 2.20
Molar Refractivity 179.93

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Created at
-
Updated at
7th Jan 2022