Structure Database (LMSD)

Common Name
Rhamnocitrin 3-(5'''-p-coumarylapiosyl)-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112569
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
UWRVNAYXPMAZQA-DYYPYGAYSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3/b11-4+/t24-,27-,29+,32-,33+,34+,35+,36-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO4)(COC(/C=C/C4C=CC(O)=CC=4)=O)O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGL0008
PubChem CID
10439990

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 268.64
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 17
logP 4.54
Molar Refractivity 185.53

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Created at
-
Updated at
2nd Jan 2022