Neurotensin 1-10 (CHEM041068)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:10:58 UTC
Update Date2016-11-09 01:22:23 UTC
Accession NumberCHEM041068
Identification
Common NameNeurotensin 1-10
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Neurotensin (1-10)HMDB
Neurotensin fragment 1-10HMDB
PGlu-leu-tyr-glu-asn-lys-pro-arg-arg-proHMDB
(2S)-1-[(2R)-2-{[(2S)-2-({[(2S)-1-[(2R)-6-amino-2-{[(2R)-2-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-4-methylpentylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylateGenerator
Pyroglutamyl-leucyl-tyrosyl-glutamyl-asparaginyl-lysyl-prolyl-arginy-arginyl-prolineMeSH
Chemical FormulaC57H90N18O16
Average Molecular Mass1283.436 g/mol
Monoisotopic Mass1282.678 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2R)-6-amino-2-[(2R)-3-carbamoyl-2-[(2R)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2R)-4-methyl-2-{[(2R)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O
InChI IdentifierInChI=1S/C57H90N18O16/c1-30(2)27-38(71-47(82)34-18-20-44(78)66-34)49(84)72-39(28-31-14-16-32(76)17-15-31)50(85)67-35(19-21-45(79)80)48(83)73-40(29-43(59)77)51(86)70-36(9-3-4-22-58)53(88)74-25-7-12-41(74)52(87)68-33(10-5-23-64-56(60)61)46(81)69-37(11-6-24-65-57(62)63)54(89)75-26-8-13-42(75)55(90)91/h14-17,30,33-42,76H,3-13,18-29,58H2,1-2H3,(H2,59,77)(H,66,78)(H,67,85)(H,68,87)(H,69,81)(H,70,86)(H,71,82)(H,72,84)(H,73,83)(H,79,80)(H,90,91)(H4,60,61,64)(H4,62,63,65)/t33-,34+,35+,36+,37+,38+,39-,40+,41-,42-/m0/s1
InChI KeyHRJVZMYUVJBTHQ-AYDUOSKHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Glutamic acid or derivatives
  • Asparagine or derivatives
  • Leucine or derivatives
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • N-acyl-amine
  • 2-pyrrolidone
  • Pyrrolidone
  • Fatty acyl
  • Fatty amide
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Lactam
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP-2ALOGPS
logP-11ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.12ChemAxon
pKa (Strongest Basic)12.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area561.16 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity342.23 m³·mol⁻¹ChemAxon
Polarizability132.42 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2391000010-b1c6d7e5033e47712089Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qi-9661000010-5659a3da2ce765c4da42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001a-9431000000-7a546969d7b4aeeebb9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pa-1490000000-251bf01f936460b9b1a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-5971000100-500b21e2d9f796ea0dd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9320011120-9651e3732d8e60923c07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-1190000000-b156747a8c77ffec370fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-5290000000-a94fa5397bf447725f19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01wu-9650001010-1f4f5e6eea11c16b6195Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090050000-d66072e17965ee4d7527Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7980000200-166894c20b946821ddc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fs-2920100000-cce28e0637504f729689Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0013023
FooDB IDFDB029251
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776680
ChEBI IDNot Available
PubChem Compound ID53481584
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available