Structure Database (LMSD)

Common Name
Kaempferol 3-glucoside-7-p-coumarylglucoside
Systematic Name
Synonyms
LM ID
LMPK12111809
Formula
Exact Mass
Calculate m/z
756.19017
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OJTWEIFHVWJUKP-HWPGJSKQSA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)32(48)36(52-22)54-34-28(44)25-20(40)11-19(12-21(25)51-33(34)16-4-8-18(39)9-5-16)50-35-31(47)30(46)27(43)23(53-35)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30+,31-,32-,35-,36+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C3C=CC(O)=CC=3)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 637.50
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.53
Molar Refractivity 187.26

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Created at
-
Updated at
5th Jan 2022