Structure Database (LMSD)

Common Name
Kaempferol 3-(6'''-rhamnosyl-2'''-(6-malyl-glucosyl)-glucoside)
Systematic Name
Synonyms
LM ID
LMPK12111831
Formula
C37H44O24
Exact Mass
Calculate m/z
872.22226
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)
DYOWATUOYNIMNN-RCPMYHSGSA-N
InChi (Click to copy)
InChI=1S/C37H44O24/c1-11-22(43)26(47)29(50)35(56-11)55-10-19-24(45)28(49)33(61-36-30(51)27(48)23(44)18(58-36)9-54-20(42)8-16(41)34(52)53)37(59-19)60-32-25(46)21-15(40)6-14(39)7-17(21)57-31(32)12-2-4-13(38)5-3-12/h2-7,11,16,18-19,22-24,26-30,33,35-41,43-45,47-51H,8-10H2,1H3,(H,52,53)/t11-,16?,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,33+,35+,36-,37-/m0/s1
SMILES (Click to copy)
C1C(C2=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C(O)=O)O)=O)O4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C3C(O)=CC(O)=CC=3O2)=CC=C(O)C=1

Other Databases

METABOLOMICS ID
FL5FAAGL0109
PubChem CID
101243497

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 6
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 726.36
Topological Polar Surface Area 398.16
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 1.87
Molar Refractivity 202.58

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Created at
-
Updated at
7th Jan 2022