Structure Database (LMSD)

Common Name
Kaempferol 3-caffeylsophoroside
Systematic Name
Synonyms
LM ID
LMPK12111802
Formula
C36H36O19
Exact Mass
Calculate m/z
772.185085
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)
WWDDIZKMYOSFSR-VZZHVYOJSA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-22-26(45)29(48)33(53-24(44)8-2-14-1-7-18(41)19(42)9-14)35(51-22)55-34-30(49)27(46)23(13-38)52-36(34)54-32-28(47)25-20(43)10-17(40)11-21(25)50-31(32)15-3-5-16(39)6-4-15/h1-11,22-23,26-27,29-30,33-43,45-46,48-49H,12-13H2/b8-2+/t22-,23-,26-,27-,29+,30+,33-,34-,35+,36+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](OC(/C=C/C5C=CC(O)=C(O)C=5)=O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGL0080
PubChem CID
44258874

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 646.29
Topological Polar Surface Area 320.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.59
Molar Refractivity 188.83

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Created at
-
Updated at
10th Dec 2021