Structure Database (LMSD)

Common Name
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12111943
Formula
C39H32O14
Exact Mass
Calculate m/z
724.17921
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)
KMOHJUXDKSMQOG-CPUVFPGGSA-N
InChi (Click to copy)
InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7-/t20-,34+,35-,38+,39-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](OC(/C=C\C3C=CC(O)=CC=3)=O)[C@H](O)[C@@H](OC(/C=C\C3C=CC(O)=CC=3)=O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0108
PubChem CID
49822436

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 5
Rotatable Bonds 11
Van der Waals Molecular Volume 630.14
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 7.05
Molar Refractivity 190.59

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Created at
-
Updated at
6th Jan 2022