Structure Database (LMSD)

Common Name
Kaempferol 3-(6G-malonylneohesperidoside)
Systematic Name
Synonyms
LM ID
LMPK12111948
Formula
C30H32O18
Exact Mass
Calculate m/z
680.15887
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)
JTOOPMHFLOLUPJ-BAIKRSKJSA-N
InChi (Click to copy)
InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](OC2=C(C3C=CC(O)=CC=3)OC3C=C(O)C=C(O)C=3C2=O)O1)C(CC(O)=O)=O

Other Databases

METABOLOMICS ID
FL5FAAGS0113
PubChem CID
5318765

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 564.88
Topological Polar Surface Area 296.71
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.68
Molar Refractivity 160.38

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Created at
-
Updated at
26th Oct 2021