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Monophosphoryl lipid A

CAT: 0013-GTR19189788Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189788Size:1 mg
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Description
Monophosphoryl lipid A (MPLA) is a toll-like receptor 4 (TLR4) agonist derived from Salmonella. It is widely used in vaccine adjuvant research to enhance immune responses in both in vitro immunological assays and in vivo vaccination studies.
CAS Number
1246298-63-4
Field of Research
Immunology & Inflammation, Metabolism Research
Smiles
N.CCCCCCCCCCCCCC (=O) O[C@H] (CCCCCCCCCCC) CC (=O) N[C@H]1[C@H] (OC[C@H]2O[C@H] (O) [C@H] (NC (=O) C[C@H] (O) CCCCCCCCCCC) [C@@H] (OC (=O) C[C@H] (O) CCCCCCCCCCC) [C@@H]2O) O[C@H] (CO) [C@@H] (OP (O) (O) =O) [C@@H]1OC (=O) C[C@@H] (CCCCCCCCCCC) OC (=O) CCCCCCCCCCCCC
Molecular Formula
C96H184N3O22P
Molecular Weight
1763.501
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lapretolimod ammonium
CAS Number1246298-63-4
PubChem CID134687617
IUPAC Nameazanium [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl] hydrogen phosphate
Molecular FormulaC96H184N3O22P
Molecular Weight1763.5
Topological Polar Surface Area363
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count88
Heavy Atom Count122
Formal Charge0
Complexity2550
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)OP(=O)(O)[O-])OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.[NH4+]
InChI
InChI=1S/C96H181N2O22P.H3N/c1-7-13-19-25-31-37-39-45-51-57-63-69-85(104)114-79(67-61-55-49-43-35-29-23-17-11-5)73-84(103)98-90-94(119-88(107)74-80(68-62-56-50-44-36-30-24-18-12-6)115-86(105)70-64-58-52-46-40-38-32-26-20-14-8-2)92(120-121(110,111)112)81(75-99)117-96(90)113-76-82-91(108)93(118-87(106)72-78(101)66-60-54-48-42-34-28-22-16-10-4)89(95(109)116-82)97-83(102)71-77(100)65-59-53-47-41-33-27-21-15-9-3;/h77-82,89-96,99-101,108-109H,7-76H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112);1H3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95+,96-;/m1./s1
InChIKey
UPAZUDUZKTYFBG-HNPUZVNISA-N
Chemical Structure
2D Structure
2D structure of Lapretolimod ammonium
CAS: 1246298-63-4
CID: 134687617
Formula: C96H184N3O22P
MW: 1763.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1763.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count88
Exact Mass1763.31426634
Monoisotopic Mass1762.31091150
Topological Polar Surface Area363 Ų
Heavy Atom Count122
Formal Charge0
Complexity2550
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T38636Monophosphoryl lipid A
OL29175-01Lipid A monophosphoryl
TCL-00503-01Monophosphoryl Lipid A-12
HY-130320BMonophosphoryl lipid A (Triethylamine)
TCL-000953D-Monophosphoryl Lipid (14)
HY-W7820323D-Monophosphoryl Lipid A-5
HY-130320AMonophosphoryl lipid A (free acid)
T201469-01Monophosphoryl lipid A free acid
HY-159670BMonophosphoryl Lipid A-12 (triethylamine)
HY-159671A3D-Monophosphoryl Lipid (14) (triethylamine)

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