mifamurtide (CHEM045670)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:34:16 UTC
Update Date2026-04-14 19:28:39 UTC
Accession NumberCHEM045670
Identification
Common Namemifamurtide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N'-(1-{[2-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-[(1-hydroxy-2-{[1-hydroxy-2-({4,5,6-trihydroxy-2-[(1-hydroxyethylidene)amino]-1-oxohexan-3-yl}oxy)propylidene]amino}propylidene)amino]pentanediimidateGenerator
Chemical FormulaC59H109N6O19P
Average Molecular Mass1237.518 g/mol
Monoisotopic Mass1236.749 g/mol
CAS Registry Number83461-56-7
IUPAC NameN'-(1-{[2-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-[(1-hydroxy-2-{[1-hydroxy-2-({4,5,6-trihydroxy-2-[(1-hydroxyethylidene)amino]-1-oxohexan-3-yl}oxy)propylidene]amino}propylidene)amino]pentanediimidic acid
Traditional NameN'-{1-[(2-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-[(1-hydroxy-2-{[1-hydroxy-2-({4,5,6-trihydroxy-2-[(1-hydroxyethylidene)amino]-1-oxohexan-3-yl}oxy)propylidene]amino}propylidene)amino]pentanediimidic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN=C(O)C(C)N=C(O)CCC(N=C(O)C(C)N=C(O)C(C)OC(C(O)C(O)CO)C(C=O)N=C(C)O)C(O)=N)OC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(71)80-41-47(84-53(72)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-82-85(78,79)81-38-37-61-57(75)43(3)62-51(70)36-35-48(56(60)74)65-58(76)44(4)63-59(77)45(5)83-55(54(73)50(69)40-67)49(39-66)64-46(6)68/h39,43-45,47-50,54-55,67,69,73H,7-38,40-42H2,1-6H3,(H2,60,74)(H,61,75)(H,62,70)(H,63,77)(H,64,68)(H,65,76)(H,78,79)
InChI KeyZVLWUMPAHCEZAW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct ParentPhosphatidylglycerols
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.0029 g/LALOGPS
logP4.92ALOGPS
logP7.83ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)12.67ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area402.38 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity329.63 m³·mol⁻¹ChemAxon
Polarizability139.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-2194072215-e5e7cd6efc647eb2b677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9476156000-6ee7a23eb30e9d61e63eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-7298187210-4a06cee60e78e0c074c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-2390001002-013f9f8fb5bcdef7057eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4190002001-35134b2dd92261e01f81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05di-9050102000-4667556a3e4b33bdc6a6Spectrum
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 IDHMDB0259568
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 ID49669
ChEBI IDNot Available
PubChem Compound ID55003
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available