Structure Database (LMSD)

Common Name
Kaempferol 3-glucosyl-(1->4)(6'''-sinapylglucosyl)(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12111698
Formula
C44H50O25
Exact Mass
Calculate m/z
978.264125
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)
JYMWHEXNQLEKST-UCYZMNEGSA-N
InChi (Click to copy)
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)62-15-26-39(67-42-36(58)33(55)30(52)24(13-45)64-42)35(57)37(59)43(66-26)69-41-34(56)31(53)25(14-46)65-44(41)68-40-32(54)28-20(49)11-19(48)12-21(28)63-38(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-31,33-37,39,41-49,51-53,55-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31+,33+,34+,35-,36-,37-,39-,41-,42+,43+,44+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0037
PubChem CID
101682977

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 825.07
Topological Polar Surface Area 399.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 25
logP 3.44
Molar Refractivity 235.95

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Created at
-
Updated at
5th Jan 2022