Structure Database (LMSD)

Common Name
Astrasikokioside I
Systematic Name
Synonyms
  • Kaempferol 3-rhamnosyl-(1->6)-[rhamnosyl-(1->2)-galactoside]-7-rhamnoside
LM ID
LMPK12111935
Formula
C39H50O23
Exact Mass
Calculate m/z
886.274295
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)
HRPKYCPCIPYAQZ-GNFBCESASA-N
InChi (Click to copy)
InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11-,12-,13-,19+,21-,22-,23-,24-,26+,27+,28+,29-,30+,31+,32+,35+,36+,37-,38-,39-/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](C)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[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAAGS0100
PubChem CID
102006884

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 745.09
Topological Polar Surface Area 375.32
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 2.87
Molar Refractivity 211.91

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Created at
-
Updated at
12th Nov 2021