Structure Database (LMSD)

Common Name
Auriculoside
Systematic Name
Synonyms
LM ID
LMPK12020249
Formula
C22H26O10
Exact Mass
Calculate m/z
450.1526
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
IJMWYFHXJWRHQH-NMXOTBGBSA-N
InChi (Click to copy)
InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14?,17-,18-,19+,20-,22-/m1/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=C(O)C(OC)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)CCC2=CC=1

Other Databases

METABOLOMICS ID
FL6F1GGS0001
PubChem CID
5321189

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 389.98
Topological Polar Surface Area 162.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.07
Molar Refractivity 111.90

Admin

Created at
-
Updated at
15th Oct 2021