Halide (PAMDB004133)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB004133
Identification
Name: Halide
Description:Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA
  • Isohexenyl-glutaconyl-CoA
Chemical Formula: C32H50N7O19P3S
Average Molecular Weight: 961.76
Monoisotopic Molecular Weight: 961.209504586
InChI Key: BVEJAKPMABGOEE-JQQGIELXSA-N
InChI:InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1
CAS number: Not Available
IUPAC Name:(3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid
Traditional IUPAC Name: (3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid
SMILES:CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Bicyclic monoterpenoid
  • Monosaccharide phosphate
  • Monoterpenoid
  • Organic pyrophosphate
  • Aromatic monoterpenoid
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Medium-chain fatty acid
  • Monoalkyl phosphate
  • N-substituted imidazole
  • Organic phosphate
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Unsaturated fatty acid
  • Phosphoric acid ester
  • Fatty acid
  • Alkyl phosphate
  • Pyrimidine
  • Imidolactam
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Amino acid
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carboximidic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Oxacycle
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Thiocarboxylic acid or derivatives
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-5
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility2.53 mg/mLALOGPS
logP0.17ALOGPS
logP-3.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 Å2ChemAxon
Rotatable Bond Count26ChemAxon
Refractivity216.88 m3·mol-1ChemAxon
Polarizability86.61 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
RX + Glutathione <> Halide + R-S-Glutathione
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1912101104-394c50269e76f365689aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0921400000-a9c6a9a1bd7ab694394dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1910000000-23f7261475acb01f5fc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07f3-3912131406-d9e850d6a8507720e554View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003u-2901000001-0937d8f70c5097368ea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-6900000000-0e41e9dc3e73abd7d3eeView in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID15480
HMDB IDNot Available
Pubchem Compound ID11966140
Kegg IDC00462
ChemSpider ID10140134
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
• GSH-dependent disulfide bond oxidoreductase
General function:
Not Available
Specific function:
Not Available
Gene Name:
yfcG
Locus Tag:
PA1033
Molecular weight:
24.5 kDa