Structure Database (LMSD)

Common Name
Kaempferol 3-apiosyl-(1->2)-glucoside-4'-glucoside
Systematic Name
3-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-4'-(β-D-glucopyranosyloxy)-5,7-dihydroxyflavone
Synonyms
LM ID
LMPK12111770
Formula
C32H38O20
Exact Mass
Calculate m/z
742.19565
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
Phyllolobium chinense (#47064)
Magnoliopsida (#3398)
Chemical Constituents of Astragali Semen,
Chem Pharm Bull, 1993
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UELKBPQWENTRMS-ILTLJRTMSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c33-7-16-19(38)22(41)24(43)29(49-16)47-13-3-1-11(2-4-13)25-26(21(40)18-14(37)5-12(36)6-15(18)48-25)51-30-27(23(42)20(39)17(8-34)50-30)52-31-28(44)32(45,9-35)10-46-31/h1-6,16-17,19-20,22-24,27-31,33-39,41-45H,7-10H2/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29-,30+,31+,32-/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](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0048
PubChem CID
10395242

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 609.98
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 1.46
Molar Refractivity 175.41

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Created at
-
Updated at
17th Jun 2024