Showing metabocard for S-Prenyl-L-cysteine (BMDB0012286)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:33 UTC
Update Date2020-04-22 15:49:29 UTC
BMDB IDBMDB0012286
Secondary Accession Numbers
  • BMDB12286
Metabolite Identification
Common NameS-Prenyl-L-cysteine
DescriptionS-Prenyl-L-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on S-Prenyl-L-cysteine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-amino-3-Prenylmercaptopropionic acidHMDB
2-amino-3-Prenylthiopropionic acidHMDB
3-((3-Methyl-2-butenyl)thio)-L-alanineHMDB
PrenisteineHMDB
Prenyl-L-cysteineHMDB
S-(3-Methyl-2-butenyl-L-cysteine)HMDB
2-Amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoateGenerator
2-Amino-3-[(3-methylbut-2-en-1-yl)sulphanyl]propanoateGenerator
2-Amino-3-[(3-methylbut-2-en-1-yl)sulphanyl]propanoic acidGenerator
Chemical FormulaC8H15NO2S
Average Molecular Weight189.275
Monoisotopic Molecular Weight189.082349419
IUPAC Name2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
Traditional Name2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid
CAS Registry Number5287-46-7
SMILES
CC(C)=CCSCC(N)C(O)=O
InChI Identifier
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)
InChI KeyULHWZNASVJIOEM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability21.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012286
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028916
KNApSAcK IDNot Available
Chemspider ID4295950
KEGG Compound IDNot Available
BioCyc IDS-PRENYL-L-CYSTEINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5121218
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available