Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-malonylglucoside)-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111806
Formula
C30H32O19
Exact Mass
Calculate m/z
696.153785
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)
PSZBCORWZMVATQ-DDGSWIOPSA-N
InChi (Click to copy)
InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)/t15-,16-,20-,21-,23+,24+,25-,26-,29-,30+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(=O)O)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0084
PubChem CID
102076691

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 573.67
Topological Polar Surface Area 316.94
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 1.59
Molar Refractivity 162.37

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Created at
-
Updated at
5th Jan 2022