Somatostatin (CHEM019256)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:57:09 UTC
Update Date2016-11-09 01:15:57 UTC
Accession NumberCHEM019256
Identification
Common NameSomatostatin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-[(C-hydroxycarbonimidoyl)methyl]-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylateGenerator
Somatotropin release-inhibiting factorMeSH
Cyclic somatostatinMeSH
SRIH-14MeSH
SomatofalkMeSH
Somatostatin, cyclicMeSH
Somatostatin-14MeSH
Somatotropin release inhibiting hormoneMeSH
Somatotropin release-inhibiting hormoneMeSH
SomatostatinMeSH
Somatostatin 14MeSH
StilaminMeSH
Somatotropin release inhibiting factorMeSH
Chemical FormulaC76H104N18O19S2
Average Molecular Mass1637.900 g/mol
Monoisotopic Mass1636.717 g/mol
CAS Registry Number38916-34-6
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-[(C-hydroxycarbonimidoyl)methyl]-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid
Traditional Name(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-(C-hydroxycarbonimidoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid
SMILES[H][C@@](C)(N)C(O)=NCC(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CCCCN)N=C1O)C([H])(C)O)C([H])(C)O)C(O)=O
InChI IdentifierInChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
InChI KeyNHXLMOGPVYXJNR-UYURUMNQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrane steroids
Alternative Parents
Substituents
  • Estrane-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Delta-4-steroid
  • Ynone
  • Cyclic alcohol
  • Ketoxime
  • Tertiary alcohol
  • Oxime
  • Acetylide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.065 g/LALOGPS
logP1.21ALOGPS
logP5.84ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area659.59 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity437.98 m³·mol⁻¹ChemAxon
Polarizability166.82 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0udi-0000009000-109c7e986944d44a954fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udm-5100189000-fc581236385e84e815e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6w-5300193000-f1ad268ea285e4238284Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0000095000-63cdedd4140b89362f8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-2000192000-52b7c5700a98a5c608f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100120000-c2496dcafaddbc0eb607Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available