Structure Database (LMSD)

Common Name
Kaempferol 3-(3''-acetyl-alpha-L-arabinopyranosyl)-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111953
Formula
C28H30O16
Exact Mass
Calculate m/z
622.15339
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)
ASKNNOPNSQXQPY-DQTRIBQKSA-N
InChi (Click to copy)
InChI=1S/C28H30O16/c1-10(29)41-25-15(33)8-39-27(23(25)38)40-9-17-19(34)21(36)22(37)28(43-17)44-26-20(35)18-14(32)6-13(31)7-16(18)42-24(26)11-2-4-12(30)5-3-11/h2-7,15,17,19,21-23,25,27-28,30-34,36-38H,8-9H2,1H3/t15-,17+,19+,21-,22+,23+,25-,27-,28-/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](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@@H](O)CO3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0118
PubChem CID
44259023

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 515.34
Topological Polar Surface Area 259.41
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.84
Molar Refractivity 149.18

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Created at
-
Updated at
7th Jan 2022