Structure Database (LMSD)

Common Name
8-Prenylkaempferol 4'-methyl ether 3-[4'''-,6'''-diacetylglucosyl-(1->3)-4''-acetylrhamnoside]
Systematic Name
Synonyms
LM ID
LMPK12112027
Formula
C39H46O18
Exact Mass
Calculate m/z
802.268421
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)
XZYBHCOHVDXMCQ-KWVKLVGYSA-N
InChi (Click to copy)
InChI=1S/C39H46O18/c1-16(2)8-13-23-24(43)14-25(44)27-28(45)36(33(55-34(23)27)21-9-11-22(49-7)12-10-21)56-39-31(48)37(32(17(3)51-39)52-19(5)41)57-38-30(47)29(46)35(53-20(6)42)26(54-38)15-50-18(4)40/h8-12,14,17,26,29-32,35,37-39,43-44,46-48H,13,15H2,1-7H3/t17-,26+,29+,30+,31+,32-,35+,37-,38-,39-/m0/s1
SMILES (Click to copy)
C1C=C(OC)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)[C@@H](OC(C)=O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=C(C/C=C(/C)\C)C=2O1

Other Databases

METABOLOMICS ID
FL5FABGI0025
PubChem CID
44259078

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 5
Aromatic Rings 3
Rotatable Bonds 15
Van der Waals Molecular Volume 715.30
Topological Polar Surface Area 260.55
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 18
logP 6.18
Molar Refractivity 200.91

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Created at
-
Updated at
7th Jan 2022