Structure Database (LMSD)

Common Name
Kaempferol 3-(2G-(E)-p-coumaroylrutinoside)
Systematic Name
Synonyms
LM ID
LMPK12111950
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
GOLQQIJBGPATQF-JWRLPVSVSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29+,30-,31+,34+,35+,36-/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](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
FL5FAAGS0115
PubChem CID
44259020

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 279.64
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 4.63
Molar Refractivity 185.26

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Created at
-
Updated at
25th Sep 2021