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CHEBI:59728 - desmopressin acetate trihydrate

ChEBI IDCHEBI:59728
ChEBI Namedesmopressin acetate trihydrate
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DefinitionThe trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function.
Last Modified9 July 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC2H4O2.C46H64N14O12S2.3H2O
Net Charge0
Average Mass1183.335
Monoisotopic Mass1182.47978
SMILESCC(=O)O.N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.O.O.O
InChIInChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1
InChIKeyYNKFCNRZZPFMEX-XHPDKPNGSA-N
ChEBI Ontology
Outgoing Relation(s)
desmopressin acetate trihydrate (CHEBI:59728) has part desmopressin acetate (anhydrous) (CHEBI:59726)
desmopressin acetate trihydrate (CHEBI:59728) is a hydrate (CHEBI:35505)
IUPAC Name 
1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate—water (1/3)
Synonyms  Source
1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrateChemIDplus
1-deamino-8-D-arginine vasopressin acetate trihydrateChEBI
1-desamino-8-D-arginine vasopressin acetate trihydrateChEBI
1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrateChemIDplus
desmopressin acetateChemIDplus
desmopressin acetate hydrateKEGG DRUG
Manual XrefsDatabases
D02235KEGG DRUG
DB00035DrugBank
Registry NumbersSources
CAS:62357-86-2KEGG DRUG
CAS:62357-86-2ChemIDplus