Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-feruloylglucosyl)-(1->2)-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111955
Formula
C40H40O22
Exact Mass
Calculate m/z
872.201131
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
PXPLBUCEWACUGN-BBWVJUBJSA-N
InChi (Click to copy)
InChI=1S/C40H40O22/c1-55-22-10-16(2-8-20(22)44)3-9-27(48)60-37-33(53)30(50)24(14-41)58-39(37)62-38-34(54)31(51)25(15-56-28(49)13-26(46)47)59-40(38)61-36-32(52)29-21(45)11-19(43)12-23(29)57-35(36)17-4-6-18(42)7-5-17/h2-12,24-25,30-31,33-34,37-45,50-51,53-54H,13-15H2,1H3,(H,46,47)/b9-3+/t24-,25-,30-,31-,33+,34+,37-,38-,39+,40+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](OC(/C=C/C4C=CC(O)=C(OC)C=4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0120
PubChem CID
44259025

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 6
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 736.58
Topological Polar Surface Area 352.47
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 3.92
Molar Refractivity 209.84

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Created at
-
Updated at
7th Jan 2022