Showing metabocard for Cys-Cys-Asp-Pro (BMDB0062556)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:49:01 UTC
Update Date2020-03-13 17:36:48 UTC
BMDB IDBMDB0062556
Secondary Accession Numbers
  • BMDB62556
Metabolite Identification
Common NameCys-Cys-Asp-Pro
DescriptionCys-cys-asp-pro belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cys-cys-asp-pro is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylateHMDB
1-[2-({2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylateHMDB
1-[2-({2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]-1-hydroxy-3-sulphanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acidHMDB
Chemical FormulaC15H24N4O7S2
Average Molecular Weight436.5
Monoisotopic Molecular Weight436.108641477
IUPAC Name1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
Traditional Name1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)
InChI KeyDKZZUBANFHKYBC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Heterocyclic fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Alkylthiol
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.5ALOGPS
logP-3.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.82ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.11 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity102.61 m³·mol⁻¹ChemAxon
Polarizability42.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00p0-4234900000-82ba0ae05a3938e8c9d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9531000000-a48f61fc17a5291ebd5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9310000000-15ff6995846be91d3444View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kul-1109700000-8662c9af258f63bed99cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r0r-2539300000-5edbfd63d4a003139ae7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0j5c-6920000000-64317fd34cd38a4ffb66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-600ec001f401cccb72f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r9-9402300000-6c68245a20ea5d70be68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9210000000-0a72b06b1ca0b756aa5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gc9-0147900000-69540d1ca27c4eb46c18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06sr-5947200000-5368ffb8e9072bc9c645View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ea-9400000000-cc475d6a88300744e963View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304799
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098383
KNApSAcK IDNot Available
Chemspider ID16609689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18256157
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]