Structure Database (LMSD)

Common Name
Kaempferol 3-(2''-galloyl-alpha-L-arabinopyranoside)
Systematic Name
Synonyms
LM ID
LMPK12111881
Formula
C27H22O14
Exact Mass
Calculate m/z
570.10096
Status
Active
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)
MOSLFGGORYZYFA-LEYCRWIUSA-N
InChi (Click to copy)
InChI=1S/C27H22O14/c28-12-3-1-10(2-4-12)23-24(22(36)19-14(30)7-13(29)8-18(19)39-23)41-27-25(21(35)17(33)9-38-27)40-26(37)11-5-15(31)20(34)16(32)6-11/h1-8,17,21,25,27-35H,9H2/t17-,21-,25+,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC(C3C=C(O)C(O)=C(O)C=3)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0045
PubChem CID
44258951

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 461.64
Topological Polar Surface Area 238.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 3.71
Molar Refractivity 138.58

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Created at
-
Updated at
12th Apr 2022