Structure Database (LMSD)

Common Name
Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111703
Formula
C35H42O20
Exact Mass
Calculate m/z
782.22695
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)
PWWMGQJEFDUFKG-JEGUUDMESA-N
InChi (Click to copy)
InChI=1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,23-,25+,26+,27-,28+,29+,32+,33-,34-,35-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=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](C)O4)[C@@H](O)[C@@H](O)[C@@H](COC(=O)C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGA0042
PubChem CID
44258775

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 659.24
Topological Polar Surface Area 320.40
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 3.16
Molar Refractivity 187.67

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Created at
-
Updated at
6th Jan 2022