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Kdo2-Lipid A ammonium

CAT: 0931-T38635Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T38635Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246298-62-3
Target
TLR, Prostaglandin Receptor, TNF
Related Pathways
Immunology/Inflammation, Apoptosis, GPCR/G Protein
Bioactivity
Kdo2-Lipid A ammonium (KLA) is a selective and potent TLR4 agonist, a lipopolysaccharide.Kdo2-Lipid A ammonium induces the release of TNF and PGE2.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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CatalogName
GTR19189789Kdo2-Lipid A ammonium
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