Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxyflavanone 7-sulfate
Synonyms
LM ID
LMPK12140327
Formula
C15H12O8S
Exact Mass
Calculate m/z
352.025292
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LCXKYLMSILXZFG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)
SMILES (Click to copy)
C1(OS(O)(=O)=O)C=C2OC(C3C=CC(O)=CC=3)CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
166610
METABOLOMICS ID
FL2FAANSS001
PubChem CID
15460423

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 279.53
Topological Polar Surface Area 132.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.24
Molar Refractivity 80.61

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Updated at
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