CHEBI:59223 - ceruletide diethylamine

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ChEBI Name ceruletide diethylamine
ChEBI ID CHEBI:59223
Definition The diethylamine salt of ceruletide.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C62H84N14O21S2
Net Charge 0
Average Mass 1425.54200
Monoisotopic Mass 1424.53769
InChI InChI=1S/C58H73N13O21S2.C4H11N/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;1-3-5-4-2/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);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1
InChIKey FHDKSYKZXIFRKJ-CBCFNHQSSA-N
SMILES CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Roles Classification
Application(s): gastrointestinal drug
A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion.
diagnostic agent
A substance administered to aid diagnosis of a disease.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ceruletide diethylamine (CHEBI:59223) has part ceruletide (CHEBI:59219)
ceruletide diethylamine (CHEBI:59223) has role diagnostic agent (CHEBI:33295)
ceruletide diethylamine (CHEBI:59223) has role gastrointestinal drug (CHEBI:55324)
ceruletide diethylamine (CHEBI:59223) is a organoammonium salt (CHEBI:46850)
IUPAC Name
5-oxo-L-prolyl-L-glutaminyl-L-α-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-α-aspartyl-L-phenylalaninamide—N-ethylethanamine (1/1)
Synonym Source
caerulein diethylamine ChEBI
Manual Xref Database
D03443 KEGG DRUG
View more database links
Registry Number Type Source
71247-25-1 CAS Registry Number ChemIDplus
Last Modified
04 May 2010