Structure Database (LMSD)

Common Name
8-Prenylkaempferol 4'-methyl ether 3-rhamnosyl-(1->6)-galactoside-7-galactoside
Systematic Name
Synonyms
LM ID
LMPK12112026
Formula
C39H50O20
Exact Mass
Calculate m/z
838.28955
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)
SFPBPCAQVDGNMT-XMGFGSHJSA-N
InChi (Click to copy)
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25-,26-,28+,29-,30-,31+,32+,33+,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](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(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=C(C/C=C(/C)\C)C=2O1

Other Databases

METABOLOMICS ID
FL5FABGI0024
PubChem CID
44259077

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 728.44
Topological Polar Surface Area 323.56
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 3.66
Molar Refractivity 208.05

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Created at
-
Updated at
28th Nov 2021