Structure Database (LMSD)

Common Name
Kaempferol 3-(4'',6''-diacetylglucoside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12111959
Formula
C31H34O17
Exact Mass
Calculate m/z
678.179605
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)
HBNFLLJEFIGGHR-FIXXFGJNSA-N
InChi (Click to copy)
InChI=1S/C31H34O17/c1-11-21(36)23(38)25(40)30(43-11)45-16-8-17(35)20-18(9-16)46-27(14-4-6-15(34)7-5-14)29(22(20)37)48-31-26(41)24(39)28(44-13(3)33)19(47-31)10-42-12(2)32/h4-9,11,19,21,23-26,28,30-31,34-36,38-41H,10H2,1-3H3/t11-,19+,21-,23+,24-,25+,26+,28-,30-,31-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)C(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0124
PubChem CID
44259029

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 573.39
Topological Polar Surface Area 265.48
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 3.45
Molar Refractivity 163.44

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Created at
-
Updated at
6th Jan 2022