Structure Database (LMSD)

Common Name
Kaempferol 7-methyl ether 3-(6-(E)-3,5-dimethoxy-4-hydroxycinnamoylglucosyl)-(1->2)-[rhamnosyl-(1->6)-glucoside]
Systematic Name
Synonyms
LM ID
LMPK12112586
Formula
C45H52O24
Exact Mass
Calculate m/z
976.28486
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)
HMWRFNIHECWLNB-REFUQGOCSA-N
InChi (Click to copy)
InChI=1S/C45H52O24/c1-17-30(49)35(54)38(57)43(64-17)63-16-27-33(52)37(56)42(45(67-27)68-41-34(53)29-22(47)13-21(59-2)14-23(29)65-40(41)19-6-8-20(46)9-7-19)69-44-39(58)36(55)32(51)26(66-44)15-62-28(48)10-5-18-11-24(60-3)31(50)25(12-18)61-4/h5-14,17,26-27,30,32-33,35-39,42-47,49-52,54-58H,15-16H2,1-4H3/b10-5+/t17-,26+,27+,30-,32+,33+,35+,36-,37-,38+,39+,42+,43+,44-,45-/m0/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=C(OC)C(O)=C(OC)C=4)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCAGS0014
PubChem CID
10653512

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 833.58
Topological Polar Surface Area 368.32
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 4.49
Molar Refractivity 238.94

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Created at
-
Updated at
3rd Jan 2022