Structure Database (LMSD)

Common Name
Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111800
Formula
C32H34O18
Exact Mass
Calculate m/z
706.17452
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)
GNUSJIOAQXUIRK-PORTXAGJSA-N
InChi (Click to copy)
InChI=1S/C32H34O18/c1-12(33)43-11-21-28(45-13(2)34)30(46-14(3)35)32(49-21)44-10-20-23(39)25(41)26(42)31(48-20)50-29-24(40)22-18(38)8-17(37)9-19(22)47-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23-,25+,26-,28+,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](COC(=O)C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0078
PubChem CID
44258872

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 596.84
Topological Polar Surface Area 271.55
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 18
logP 3.98
Molar Refractivity 168.27

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Created at
-
Updated at
7th Jan 2022