Structure Database (LMSD)

Common Name
Thymusin 6-isobutyrate
Systematic Name
5,6,4'-Trihydroxy-7,8-dimethoxy flavone 6-isobutyrate
Synonyms
LM ID
LMPK12113317
Formula
C21H20O8
Exact Mass
Calculate m/z
400.11582
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)
PIZGDKARXAJXIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O8/c1-10(2)21(25)29-18-16(24)15-13(23)9-14(11-5-7-12(22)8-6-11)28-17(15)19(26-3)20(18)27-4/h5-10,22,24H,1-4H3
SMILES (Click to copy)
C12=C(O)C(OC(C(C)C)=O)=C(OC)C(OC)=C1OC(C1C=CC(O)=CC=1)=CC2=O

Other Databases

METABOLOMICS ID
FL5FGANS0011
PubChem CID
44260056

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 348.64
Topological Polar Surface Area 115.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.35
Molar Refractivity 104.93

Admin

Created at
-
Updated at
-