Showing metabocard for Somatostatin (BMDB0096018)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:51 UTC
Update Date2020-04-22 18:55:33 UTC
BMDB IDBMDB0096018
Secondary Accession Numbers
  • BMDB96018
Metabolite Identification
Common NameSomatostatin
DescriptionSomatostatin 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 a significant number of articles have been published on Somatostatin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Growth hormone-inhibiting hormone (ghih)HMDB
Somatotropin release-inhibiting factor (srif)HMDB
Somatotropin release-inhibiting hormoneHMDB
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-38-[(2-{[(2R)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)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]-11-(1-hydroxyethyl)-17-[(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 FormulaC77H106N18O19S2
Average Molecular Weight1651.905
Monoisotopic Molecular Weight1650.73230468
IUPAC Name(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(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,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(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
C[C@H](O)[C@H]1NC(=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(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N
InChI Identifier
InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1
InChI KeyKTEPWBJBSMMZIC-LJTSQLRWSA-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
  • N-acyl-alpha amino acid or derivatives
  • Macrolactam
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Amino acid
  • Organic disulfide
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • 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-7.9ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)10.47ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count22ChemAxon
Polar Surface Area613.23 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity425.02 m³·mol⁻¹ChemAxon
Polarizability168.82 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, Positivesplash10-0gc0-1200009000-5e61b49bf8dbb073ed22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i03-7400089000-034b3963ecb5e88e678bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fl3-9200031000-a094c26c61bef013c6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-100s-0000059000-740a0b2a5dcaad57028fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f83-2000094000-f8adda386e088595a1e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200131000-cb8a3b6228933c11504aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0000009000-e8fdb04c63bf6b6e77f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-0100096000-e47f3c130b79938cc5e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9201162000-54656136ec4a96e09e49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000019000-71f431a1aa3ca1bfccbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fsm-2100097000-32cc4f3a6049bcf68b7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-6433b26eac68e6b85ce1View 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, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 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
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013072
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029283
KNApSAcK IDNot Available
Chemspider ID35032574
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSomatostatin
METLIN IDNot Available
PubChem Compound53481605
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available