Structure Database (LMSD)

Common Name
Kaempferol 3-(6''-sulfatogentiobioside)
Systematic Name
Synonyms
LM ID
LMPK12111835
Formula
C27H30O19S
Exact Mass
Calculate m/z
690.110206
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)
VTJKDBCZBBPNIM-DEFKTLOSSA-N
InChi (Click to copy)
InChI=1S/C27H30O19S/c28-10-3-1-9(2-4-10)24-25(19(33)16-12(30)5-11(29)6-13(16)43-24)46-27-23(37)21(35)17(31)14(45-27)7-41-26-22(36)20(34)18(32)15(44-26)8-42-47(38,39)40/h1-6,14-15,17-18,20-23,26-32,34-37H,7-8H2,(H,38,39,40)/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGLS003
PubChem CID
44258907

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 545.56
Topological Polar Surface Area 316.94
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.99
Molar Refractivity 156.47

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Created at
-
Updated at
26th Dec 2021