Sarcodon scabrosus Depsipeptide (CHEM034533)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:59:34 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034533
Identification
Common NameSarcodon scabrosus Depsipeptide
ClassSmall Molecule
DescriptionSarcodon scabrosus Depsipeptide is found in mushrooms. Sarcodon scabrosus Depsipeptide is isolated from the mushroom Sarcodon scabrosus of unknown palatability.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H39N3O8
Average Molecular Mass485.571 g/mol
Monoisotopic Mass485.274 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(butan-2-yl)-9-(1-hydroxyethyl)-12-methyl-6,15-bis(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
Traditional Name9-(1-hydroxyethyl)-6,15-diisopropyl-12-methyl-3-(sec-butyl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
SMILESCCC(C)C1NC(=O)C(OC(=O)C(NC(=O)C(C)NC(=O)C(OC1=O)C(C)C)C(C)O)C(C)C
InChI IdentifierInChI=1S/C23H39N3O8/c1-9-12(6)15-22(31)33-17(10(2)3)20(29)24-13(7)19(28)26-16(14(8)27)23(32)34-18(11(4)5)21(30)25-15/h10-18,27H,9H2,1-8H3,(H,24,29)(H,25,30)(H,26,28)
InChI KeyZZZCVVSDKFDQJU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolactam
  • Macrolide
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.68 g/LALOGPS
logP1.32ALOGPS
logP1.25ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.41ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.14 m³·mol⁻¹ChemAxon
Polarizability50.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000300000-755188e383f80122a750Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00mo-9200020000-83bf821dee0ef8987e9bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-bc3a4ead6f8541f53facSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2000900000-e7d71f81a885aba58a9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-4000900000-2c0b5d467442d9796fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-29eaf3f716447018d624Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015c-0000900000-632084c9587b23397d43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-3002900000-b84c4508e0680605987fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-8067ba7a3aa1c9a9a01cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000900000-8067ba7a3aa1c9a9a01cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000700000-147f1f98e5377fba007aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-c8c5cce128667921a7e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-c8c5cce128667921a7e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02i6-0002900000-fd55845c9846c729852eSpectrum
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 IDHMDB0041421
FooDB IDFDB021367
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015180
ChEBI IDNot Available
PubChem Compound ID131753140
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.