Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-hydroxypropionylglucoside)-4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111812
Formula
C30H34O18
Exact Mass
Calculate m/z
682.17452
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)
NJUUYWGBPAUMFI-QFDSTJAQSA-N
InChi (Click to copy)
InChI=1S/C30H34O18/c1-10(33)28(42)47-27-23(40)20(37)17(9-32)46-30(27)48-26-21(38)18-14(35)6-12(34)7-15(18)44-25(26)11-2-4-13(5-3-11)43-29-24(41)22(39)19(36)16(8-31)45-29/h2-7,10,16-17,19-20,22-24,27,29-37,39-41H,8-9H2,1H3/t10?,16-,17-,19-,20-,22+,23+,24-,27-,29-,30+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](OC(C(C)O)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0090
PubChem CID
44258884

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 567.52
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.78
Molar Refractivity 162.31

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Created at
-
Updated at
6th Jan 2022