Structure Database (LMSD)

Common Name
Kaempferol 3-(2''''-sinapylglucosyl)(1->4)(6'''-sinapylglucosyl)(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12111699
Formula
C55H60O29
Exact Mass
Calculate m/z
1184.322035
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)
ZPWIQRPHNUHHCS-SVZWVUKJSA-N
InChi (Click to copy)
InChI=1S/C55H60O29/c1-72-29-13-22(14-30(73-2)39(29)63)5-11-36(61)76-21-35-49(82-54-51(44(68)41(65)33(19-56)78-54)81-37(62)12-6-23-15-31(74-3)40(64)32(16-23)75-4)46(70)47(71)53(80-35)84-52-45(69)42(66)34(20-57)79-55(52)83-50-43(67)38-27(60)17-26(59)18-28(38)77-48(50)24-7-9-25(58)10-8-24/h5-18,33-35,41-42,44-47,49,51-60,63-66,68-71H,19-21H2,1-4H3/b11-5+,12-6+/t33-,34-,35-,41-,42+,44+,45+,46-,47-,49-,51-,52-,53+,54+,55+/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](OC(/C=C/C6=CC(OC)=C(O)C(OC)=C6)=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
FL5FAAGA0038
PubChem CID
44258771

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 8
Aromatic Rings 5
Rotatable Bonds 22
Van der Waals Molecular Volume 1014.07
Topological Polar Surface Area 444.31
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 29
logP 5.43
Molar Refractivity 290.07

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Created at
-
Updated at
6th Jan 2022