Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-(E)-feruloylglucosyl)-(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12111952
Formula
C37H38O19
Exact Mass
Calculate m/z
786.200735
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)
ZVSLMENFANKRLA-YOSJVENPSA-N
InChi (Click to copy)
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)41)3-9-25(43)51-14-24-28(45)30(47)32(49)36(54-24)56-35-31(48)27(44)23(13-38)53-37(35)55-34-29(46)26-20(42)11-18(40)12-22(26)52-33(34)16-4-6-17(39)7-5-16/h2-12,23-24,27-28,30-32,35-42,44-45,47-49H,13-14H2,1H3/b9-3+/t23-,24-,27+,28-,30+,31+,32-,35-,36+,37+/m1/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](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0117
PubChem CID
10795355

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 663.59
Topological Polar Surface Area 309.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.89
Molar Refractivity 193.72

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Created at
-
Updated at
7th Jan 2022