Structure Database (LMSD)

Common Name
Rhamnocitrin 3-(5'''-ferulylapiosyl)-(1->2)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112570
Formula
C37H38O18
Exact Mass
Calculate m/z
770.20582
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)
GGBVEOSSAOGQGK-BRAKJYLBSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-48-20-12-22(41)27-24(13-20)52-31(18-5-7-19(39)8-6-18)32(29(27)44)54-35-33(30(45)28(43)25(14-38)53-35)55-36-34(46)37(47,16-51-36)15-50-26(42)10-4-17-3-9-21(40)23(11-17)49-2/h3-13,25,28,30,33-36,38-41,43,45-47H,14-16H2,1-2H3/b10-4+/t25-,28-,30+,33-,34+,35+,36+,37-/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)=C(OC)C=4)=O)O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGL0009
PubChem CID
10462885

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 654.80
Topological Polar Surface Area 277.87
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 4.55
Molar Refractivity 192.09

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Created at
-
Updated at
2nd Jan 2022