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3A-MPLA

CAT: 0931-T70268-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70268-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1699735-80-2
Target
Others, TLR
Related Pathways
Immunology/Inflammation, Others
Bioactivity
Monophosphoryl lipid A (MPLA) is a natural agonist for the toll-like receptor-4 (TLR4) . It is useful as an adjuvant in immunization. MPLA is a safe prophylactic agent and has immunotherapeutic applications. It induces tumor necrosis factor and interleukin (IL) -1β, however not as efficient as lipopolysaccharide (LPS) . MPLA improves immune response during bacterial sepsis infection.
Smiles
[NH4+].CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@H](OP(O)([O-])=O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1O
Molecular Formula
C54H106N3O17P
Molecular Weight
1100.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3A-Mpla
CAS Number1699735-80-2
PubChem CID171320969
IUPAC Nameazanium [(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6S)-3,4,6-trihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]oxan-3-yl] hydrogen phosphate
Molecular FormulaC54H106N3O17P
Molecular Weight1100.4
Topological Polar Surface Area304
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count46
Heavy Atom Count75
Formal Charge0
Complexity1490
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)O)O)CO)OP(=O)(O)[O-])O.[NH4+]
InChI
InChI=1S/C54H103N2O17P.H3N/c1-4-7-10-13-16-19-20-23-26-29-32-35-46(61)70-41(34-31-28-25-22-18-15-12-9-6-3)37-45(60)56-48-51(64)52(73-74(66,67)68)42(38-57)72-54(48)69-39-43-49(62)50(63)47(53(65)71-43)55-44(59)36-40(58)33-30-27-24-21-17-14-11-8-5-2;/h40-43,47-54,57-58,62-65H,4-39H2,1-3H3,(H,55,59)(H,56,60)(H2,66,67,68);1H3/t40-,41-,42-,43-,47-,48-,49-,50-,51-,52-,53+,54-;/m1./s1
InChIKey
WBMOMCHVNLUEBA-MWYCKLIASA-N
Chemical Structure
2D Structure
2D structure of 3A-Mpla
CAS: 1699735-80-2
CID: 171320969
Formula: C54H106N3O17P
MW: 1100.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1100.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count46
Exact Mass1099.72598592
Monoisotopic Mass1099.72598592
Topological Polar Surface Area304 Ų
Heavy Atom Count75
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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