Structure Database (LMSD)

Common Name
Kaempferol 3-apiosyl-(1->2)-galactoside
Systematic Name
3,5,7,4'-Tetrahydroxyflavone 3-apiosyl- (1->2) -galactoside
Synonyms
LM ID
LMPK12111664
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
MNBRHJWOHPGQIW-QLAXZGQUSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2/t15-,17+,19+,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
O1[C@@H](O[C@H]2[C@H](OC3=C(C4C=CC(O)=CC=4)OC4C=C(O)C=C(O)C=4C3=O)O[C@@H]([C@@H]([C@@H]2O)O)CO)[C@H](O)[C@@](O)(CO)C1

Other Databases

HMDB ID
HMDB0037430
CHEBI ID
173303
METABOLOMICS ID
FL5FAAGA0003
PubChem CID
5492472

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.27
Molar Refractivity 139.63

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Created at
-
Updated at
17th Jun 2024