Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside
Systematic Name
Synonyms
LM ID
LMPK12111694
Formula
C38H40O20
Exact Mass
Calculate m/z
816.2113
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)
GCZWMUSXVIZQRI-HHEZHDPJSA-N
InChi (Click to copy)
InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)44)3-8-25(43)53-14-24-29(46)31(48)33(50)37(56-24)58-36-32(49)28(45)23(13-39)55-38(36)57-35-30(47)26-19(42)11-18(41)12-20(26)54-34(35)16-4-6-17(40)7-5-16/h3-12,23-24,28-29,31-33,36-42,44-46,48-50H,13-14H2,1-2H3/b8-3+/t23-,24-,28+,29-,31+,32+,33-,36-,37+,38+/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](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
FL5FAAGA0033
PubChem CID
101165192

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 689.68
Topological Polar Surface Area 318.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 3.90
Molar Refractivity 200.27

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Created at
-
Updated at
5th Jan 2022