Structure Database (LMSD)

Common Name
Kaempferol 3-[2Gal-(6'''-feruloylglucosyl)-robinobioside]
Systematic Name
Synonyms
LM ID
LMPK12111961
Formula
C43H48O23
Exact Mass
Calculate m/z
932.258645
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)
RVMHGPXKOGDQJZ-ZKDYLKKZSA-N
InChi (Click to copy)
InChI=1S/C43H48O23/c1-16-29(49)33(53)36(56)41(61-16)60-15-26-31(51)35(55)40(43(64-26)65-39-32(52)28-22(47)12-20(45)13-24(28)62-38(39)18-5-7-19(44)8-6-18)66-42-37(57)34(54)30(50)25(63-42)14-59-27(48)10-4-17-3-9-21(46)23(11-17)58-2/h3-13,16,25-26,29-31,33-37,40-47,49-51,53-57H,14-15H2,1-2H3/b10-4+/t16-,25+,26+,29-,30+,31-,33+,34-,35-,36+,37+,40+,41+,42-,43-/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(OC)C=4)=O)O3)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0126
PubChem CID
44259031

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 790.19
Topological Polar Surface Area 370.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 23
logP 4.18
Molar Refractivity 227.50

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Created at
-
Updated at
11th Nov 2021