Structure Database (LMSD)

Common Name
Pendulin
Systematic Name
Synonyms
LM ID
LMPK12112842
Formula
C24H26O12
Exact Mass
Calculate m/z
506.14243
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)
ASCBRLGHWVZBMG-NPVWYNPDSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-13-8-12-15(17(27)22(13)32-2)18(28)23(33-3)21(35-12)10-4-6-11(7-5-10)34-24-20(30)19(29)16(26)14(9-25)36-24/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FEAGS0016
PubChem CID
12314045

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 425.98
Topological Polar Surface Area 179.58
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.99
Molar Refractivity 126.79

Admin

Created at
-
Updated at
11th Nov 2021