Structure Database (LMSD)

Common Name
8-Prenylkaempferol 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]
Systematic Name
3,4',5,7-Tetrahydroxy-8-(3-methyl-2-butenyl)flavone 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]
Synonyms
  • Noranhydroicaritin 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]
LM ID
LMPK12112561
Formula
C38H48O19
Exact Mass
Calculate m/z
808.278985
Status
Active
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)
LMYDRDQTHNOTTG-DKCKMGMOSA-N
InChi (Click to copy)
InChI=1S/C38H48O19/c1-15(2)5-10-19-21(50-4)11-20(41)23-26(44)33(30(55-31(19)23)17-6-8-18(40)9-7-17)57-36-29(47)32(56-35-28(46)27(45)24(42)16(3)53-35)25(43)22(54-36)12-51-37-34(48)38(49,13-39)14-52-37/h5-9,11,16,22,24-25,27-29,32,34-37,39-43,45-49H,10,12-14H2,1-4H3/t16-,22+,24-,25+,27+,28+,29+,32-,34-,35-,36-,37+,38+/m0/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)O2)C(=O)C2C(O)=CC(OC)=C(C/C=C(/C)\C)C=2O1

Other Databases

CHEBI ID
184462
METABOLOMICS ID
FL5FCAGI0001
PubChem CID
44259543

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 702.35
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 4.36
Molar Refractivity 201.44

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Created at
-
Updated at
17th Jun 2024