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Kdo2-Lipid A ammonium

CAT: 0013-GTR19189789Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189789Size:1 mg
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Description
Kdo2-Lipid A ammonium (KLA) is a potent and selective TLR4 agonist derived from lipopolysaccharide. It is widely used in immunological research to stimulate innate immune responses, reliably inducing the release of pro-inflammatory mediators like TNF and PGE2 in both in vitro and in vivo models.
CAS Number
1246298-62-3
Field of Research
Cell Biology, Immunology & Inflammation, Metabolism Research, Pharmacology & Drug Discovery
Smiles
CCCCCCCCCCCCCC (O[C@H] (CCCCCCCCCCC) CC (O[C@@H]1[C@H] ([C@@H] (O[C@@H] ([C@H]1OP ([O-]) ([O-]) =O) CO[C@@]2 (C[C@H] ([C@@H] ([C@@] (O2) ([H]) [C@H] (O) CO) O) O[C@]3 (O[C@] ([C@H] ([C@@H] (C3) O) O) ([H]) [C@H] (O) CO) C (O) =O) C (O) =O) OC[C@@H]4[C@H] ([C@@H] ([C@H] ([C@H] (O4) OP ([O-]) ([O-]) =O) NC (C[C@H] (O) CCCCCCCCCCC) =O) OC (C[C@H] (O) CCCCCCCCCCC) =O) O) NC (C[C@@H] (CCCCCCCCCCC) OC (CCCCCCCCCCC) =O) =O) =O) =O.[NH4+].[NH4+].[NH4+].[NH4+]
Molecular Formula
C110H214N6O39P2
Molecular Weight
2306.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kdo2-Lipid A ammonium
CAS Number1246298-62-3
PubChem CID131871046
IUPAC Nameazane;(2R,4R,5S,6R)-2-[(2R,4R,5S,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC110H214N6O39P2
Molecular Weight2306.8
Topological Polar Surface Area642
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count43
Rotatable Bond Count98
Heavy Atom Count157
Formal Charge0
Complexity3760
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.N.N.N.N
InChI
InChI=1S/C110H202N2O39P2.4H3N/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2;;;;/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138);4*1H3/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-;;;;/m1..../s1
InChIKey
HBSUHPVFGADBOQ-RAJSAFOISA-N
Chemical Structure
2D Structure
2D structure of Kdo2-Lipid A ammonium
CAS: 1246298-62-3
CID: 131871046
Formula: C110H214N6O39P2
MW: 2306.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2306.8
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count43
Rotatable Bond Count98
Exact Mass2306.4455498
Monoisotopic Mass2305.4421950
Topological Polar Surface Area642 Ų
Heavy Atom Count157
Formal Charge0
Complexity3760
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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OK184159-01Kdo2-Lipid A ammonium
HY-N8277Kdo2-Lipid A (ammonium)
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OM157320-01Monophosphoryl 3- deacyl lipid A ammonium
T201703-013D-Monophosphoryl Lipid (14) ammonium
HY-W127355Kdo2-Lipid A
412723Kdo2-Lipid A (KLA)
044977Kdo2-Lipid A ((3-Deoxy-D-manno-octulosonic acid) 2-Lipid A)
MBS6041358-01Kdo2-Lipid A ((3-Deoxy-D-manno-octulosonic acid)2-Lipid A)
6921Lipid A

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