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Showing Compound Neurotensin 1-10 (FDB029251)

Record Information
Version1.0
Creation date2011-09-21 01:52:38 UTC
Update date2015-07-21 06:59:40 UTC
Primary IDFDB029251
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNeurotensin 1-10
DescriptionNeurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats This structure shows the 1-10 fragment of neurotensin [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC57H90N18O16
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
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
Isomeric 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
Average Molecular Weight1283.4355
Monoisotopic Molecular Weight1282.678218922
Classification
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
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2391000010-b1c6d7e5033e477120892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qi-9661000010-5659a3da2ce765c4da422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001a-9431000000-7a546969d7b4aeeebb9d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pa-1490000000-251bf01f936460b9b1a22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-5971000100-500b21e2d9f796ea0dd62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9320011120-9651e3732d8e60923c072017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-1190000000-b156747a8c77ffec370f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-5290000000-a94fa5397bf447725f192021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01wu-9650001010-1f4f5e6eea11c16b61952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090050000-d66072e17965ee4d75272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7980000200-166894c20b946821ddc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fs-2920100000-cce28e0637504f7296892021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776680
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481584
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13023
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference