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Caerulein

CAT: 1489-C6660-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1489-C6660-02Size:5 mg
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CAS Number
17650-98-5
Purity
≥95%

Chemical Information

Ceruletide

Ceruletide is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.

CAS Number17650-98-5
PubChem CID16129675
IUPAC Name(3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC58H73N13O21S2
Molecular Weight1352.4
XLogP-3
Topological Polar Surface Area585
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count38
Heavy Atom Count94
Formal Charge0
Complexity2840
SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O
InChI
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
InChIKey
YRALAIOMGQZKOW-HYAOXDFASA-N
Chemical Structure
2D Structure
2D structure of Ceruletide
CAS: 17650-98-5
CID: 16129675
Formula: C58H73N13O21S2
MW: 1352.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1352.4
XLogP3-3
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count38
Exact Mass1351.44853874
Monoisotopic Mass1351.44853874
Topological Polar Surface Area585 Ų
Heavy Atom Count94
Formal Charge0
Complexity2840
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
4030451.0005Caerulein
GTR18901373-01Caerulein (desulfated)
C04477Caerulein, desulfated
GTR19066007-01Caerulein acetate
HY-158722Caerulein (acetate)
TRC-C070000-2.5MGCaerulein (~90%)

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