Structure Database (LMSD)

Common Name
Tricetin 7,3'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12110849
Formula
C15H10O13S2
Exact Mass
Calculate m/z
461.956289
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)
AMHUUBYQMLOHJR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O13S2/c16-8-3-7(27-29(20,21)22)4-12-14(8)9(17)5-11(26-12)6-1-10(18)15(19)13(2-6)28-30(23,24)25/h1-5,16,18-19H,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OS(=O)(O)=O)=CC2OC(C3C=C(OS(=O)(O)=O)C(O)=C(O)C=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
169884
METABOLOMICS ID
FL3FAGNSS002
PubChem CID
44258255

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 328.45
Topological Polar Surface Area 218.10
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 97.19

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Updated at
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