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Pam3CSK4

CAT: 0931-TP1068-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1068-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112208-00-1
Target
TLR
Related Pathways
Immunology/Inflammation
Bioactivity
Pam3CSK4 is a synthetic triacylated lipopeptide (LP) that mimics the acylated amino terminus of bacterial LPs.
Smiles
[C@@H](NC([C@@H](NC([C@@H](NC([C@H](CSCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)NC(CCCCCCCCCCCCCCC)=O)=O)CO)=O)CCCCN)=O)(C(N[C@H](C(N[C@@H](CCCCN)C(O)=O)=O)CCCCN)=O)CCCCN
Molecular Formula
C81H156N10O13S
Molecular Weight
1510.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Palmitoyl-S-(2,3-bis(palmitoyloxy)propyl)cysteinyl-seryl-lysyl-lysyl-lysyl-lysine

structure given in first source; activates superoxide formation & lysozyme release in human neutrophils

CAS Number112208-00-1
PubChem CID130704
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
Molecular FormulaC81H156N10O13S
Molecular Weight1510.2
XLogP16.1
Topological Polar Surface Area414
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count80
Heavy Atom Count105
Formal Charge0
Complexity2170
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C81H156N10O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102)/t66?,67-,68-,69-,70-,71-,72-/m0/s1
InChIKey
OEDPHAKKZGDBEV-GFPBKZJXSA-N
Chemical Structure
2D Structure
2D structure of N-Palmitoyl-S-(2,3-bis(palmitoyloxy)propyl)cysteinyl-seryl-lysyl-lysyl-lysyl-lysine
CAS: 112208-00-1
CID: 130704
Formula: C81H156N10O13S
MW: 1510.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1510.2
XLogP316.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count80
Exact Mass1509.15740624
Monoisotopic Mass1509.15740624
Topological Polar Surface Area414 Ų
Heavy Atom Count105
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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