Structure Database (LMSD)

Common Name
Icariside II
Systematic Name
Synonyms
  • Baohuoside 1
LM ID
LMPK12112003
Formula
C27H30O10
Exact Mass
Calculate m/z
514.1839
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)
NGMYNFJANBHLKA-LVKFHIPRSA-N
InChi (Click to copy)
InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
82619
METABOLOMICS ID
FL5FABGI0001
PubChem CID
5488822
GuidePharm ID
10686

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 457.66
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 4.93
Molar Refractivity 136.59

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Created at
-
Updated at
8th Jun 2021