Structure Database (LMSD)

Common Name
Tricetin 3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12110848
Formula
C15H10O10S
Exact Mass
Calculate m/z
381.999472
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ALWPMYZSGIZWBM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O10S/c16-7-3-8(17)14-9(18)5-11(24-12(14)4-7)6-1-10(19)15(20)13(2-6)25-26(21,22)23/h1-5,16-17,19-20H,(H,21,22,23)
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OS(=O)(O)=O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGNSS001
PubChem CID
44258254
NP-MRD ID(NMR)
NP0052761

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 283.57
Topological Polar Surface Area 174.73
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.62
Molar Refractivity 86.77

Admin

Created at
-
Updated at
-