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Bovine Metabolome Database



Showing metabocard for DOPA sulfate (BMDB02028)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:32
Update Date 2009-07-14 14:01:16
Accession Number BMDB02028
Common Name DOPA sulfate
Description Increases in plasma dopamine sulfate and urinary dopamine suggest that dopamine sulfate may be generated via DOPA sulfate and urinary dopamine may originate from circulating DOPA. DOPA sulfate may be an alternative source of dopamine sulfate. Urinary dopamine progressively increased in the course of metyrosine treatment, and this, along with the increase of the dopamine metabolite, dihydroxyphenylethanol, and plasma dopamine sulfate, occurred in the absence of any change in plasma dopamine.(PMID: 1969915)
Synonyms
  1. L-3,4-dihydroxyphenylalanine sulfate
  2. DOPA Sulfate
  3. 3-(sulfooxy)-L-Tyrosine;L-dopa 3-O-sulfate; 3,4-dihydroxy-L-phenylalanine 3-O-sulfate;L-3-hydroxytyrosine 3-sulfate;3-(3-sulfo-4-hydroxy-phenyl)-L-alanine
Chemical IUPAC Name Not Available
Chemical Formula C9H11NO7S
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Amino acids and Amino Acid conjugates
Class
  • Catecholamines and Derivatives; Amino Acids
Sub Class
  • NA
Family
  • Mammalian_Metabolite
Species
  • phenol or hydroxyhetarene; primary amine; primary aliphatic amine (alkylamine); carboxylic acid; sulfuric acid monoester; aromatic compound; alpha-aminoacid
Biofunction
  • Protein synthesis, amino acid biosynthesis
Application
Source
  • Endogenous
Average Molecular Weight 277.251
Monoisotopic Molecular Weight 277.025635
Isomeric SMILES N[C@@H](CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
Canonical SMILES NC(CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 96253-55-3
InChI Identifier InChI=1/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.73 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -1.92 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
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2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available