Showing metabocard for Somatostatin fragment 3-14 (BMDB0096017)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:50 UTC
Update Date2020-04-22 18:55:32 UTC
BMDB IDBMDB0096017
Secondary Accession Numbers
  • BMDB96017
Metabolite Identification
Common NameSomatostatin fragment 3-14
DescriptionSomatostatin fragment 3-14 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 Somatostatin fragment 3-14.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cys-lys-asn-phe-phe-TRP-lys-THR-phe-THR-ser-cysHMDB
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-Amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-7,10,13,16,19,22,25,28,31,34,37-undecahydroxy-32-[(C-hydroxycarbonimidoyl)methyl]-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriaconta-6,9,12,15,18,21,24,27,30,33,36-undecaene-5-carboxylateGenerator
Chemical FormulaC72H98N16O17S2
Average Molecular Weight1523.776
Monoisotopic Molecular Weight1522.67372717
IUPAC Name(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
Traditional Name(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(O)C1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O
InChI Identifier
InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1
InChI KeyTZTLCJNYBHBVBN-DZCACUQDSA-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
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organic disulfide
  • Primary carboxylic acid amide
  • Amino acid
  • Lactam
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-1.8ALOGPS
logP-6.3ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)10.47ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area555.03 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity394.91 m³·mol⁻¹ChemAxon
Polarizability156.04 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-052r-0000950000-7b187ba7d692bf8a0730View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000910000-a38e0215708f259d21a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1100900000-41abadcfcb0403e95190View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-0001930000-87f27793d1e1deb84f05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pkc-1001910000-dc26e69d6f6d6dfcc180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100500000-99a20bdf96ec7705ca40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0001090000-d4e53e82b0c73557b961View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fkc-2204590000-4bbfdbc06f91d4308e61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9203520000-8c24abdc3ebc1820e11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0000090000-833f66c21792b64fb3e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-0101970000-a958e059747ef8d69d50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fv-8407930000-a83204b2ab2616d0c570View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013071
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029282
KNApSAcK IDNot Available
Chemspider ID35032573
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481604
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available