Structure Database (LMSD)

Common Name
Candidol 3-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112824
Formula
C24H26O12
Exact Mass
Calculate m/z
506.14243
Status
Curated
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)
TVDROQRLBHIUHW-HPCJZBTHSA-N
InChi (Click to copy)
InChI=1S/C24H26O12/c1-31-13-8-12-15(22(33-3)21(13)32-2)17(28)23(20(34-12)10-4-6-11(26)7-5-10)36-24-19(30)18(29)16(27)14(9-25)35-24/h4-8,14,16,18-19,24-27,29-30H,9H2,1-3H3/t14-,16-,18+,19-,24+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL5FEAGL0008
PubChem CID
44259737

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
27th Oct 2021