Structure Database (LMSD)

Common Name
Kaempferol 3-[2Gal-(4'''-acetylrhamnosyl)-robinobioside]
Systematic Name
Synonyms
LM ID
LMPK12111962
Formula
C35H42O20
Exact Mass
Calculate m/z
782.22695
Status
Curated
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)
WZIYVRVDHAJTMI-SATPLBJTSA-N
InChi (Click to copy)
InChI=1S/C35H42O20/c1-11-21(40)24(43)27(46)33(49-11)48-10-19-22(41)25(44)32(55-34-28(47)26(45)29(12(2)50-34)51-13(3)36)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25-,26-,27+,28+,29-,32+,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)[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)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0127
PubChem CID
10700439

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 3.51
Molar Refractivity 187.58

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Created at
-
Updated at
11th Nov 2021