ContaminantDB: mifamurtide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:34:16 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045670

Identification

Common Name

mifamurtide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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]pentanediimidate	Generator

Chemical Formula

C₅₉H₁₀₉N₆O₁₉P

Average Molecular Mass

1237.518 g/mol

Monoisotopic Mass

1236.749 g/mol

CAS Registry Number

83461-56-7

IUPAC Name

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]pentanediimidic acid

Traditional Name

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]pentanediimidic acid

SMILES

CCCCCCCCCCCCCCCC(=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 Identifier

InChI=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 Key

ZVLWUMPAHCEZAW-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	4.92	ALOGPS
logP	7.83	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	12.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	402.38 Å²	ChemAxon
Rotatable Bond Count	58	ChemAxon
Refractivity	329.63 m³·mol⁻¹	ChemAxon
Polarizability	139.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-2194072215-e5e7cd6efc647eb2b677	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9476156000-6ee7a23eb30e9d61e63e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-7298187210-4a06cee60e78e0c074c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ap0-2390001002-013f9f8fb5bcdef7057e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4190002001-35134b2dd92261e01f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-9050102000-4667556a3e4b33bdc6a6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259568

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

49669

ChEBI ID

Not Available

PubChem Compound ID

55003

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

mifamurtide (CHEM045670)

Structure for CHEM045670: mifamurtide