Showing metabocard for Neurotensin 1-10 (BMDB0095999)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:33 UTC
Update Date2020-04-22 18:55:25 UTC
BMDB IDBMDB0095999
Secondary Accession Numbers
  • BMDB95999
Metabolite Identification
Common NameNeurotensin 1-10
DescriptionNeurotensin 1-10 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Neurotensin 1-10.
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 Weight1283.4355
Monoisotopic Molecular Weight1282.678218922
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
CAS Registry NumberNot Available
SMILES
CC(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 Identifier
InChI=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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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-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
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 IDHMDB0013023
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029251
KNApSAcK IDNot Available
Chemspider ID30776680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481584
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available