CHEBI:59728 - desmopressin acetate trihydrate

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ChEBI Name desmopressin acetate trihydrate
ChEBI ID CHEBI:59728
Definition The 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C48H74N14O17S2
Net Charge 0
Average Mass 1183.31500
Monoisotopic Mass 1182.47978
InChI InChI=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
InChIKey YNKFCNRZZPFMEX-XHPDKPNGSA-N
SMILES O.O.O.CC(O)=O.NC(=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
ChEBI Ontology
Outgoing 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 Sources
1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrate ChemIDplus
1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrate ChemIDplus
1-deamino-8-D-arginine vasopressin acetate trihydrate ChEBI
1-desamino-8-D-arginine vasopressin acetate trihydrate ChEBI
desmopressin acetate ChemIDplus
desmopressin acetate hydrate KEGG DRUG
Manual Xrefs Databases
D02235 KEGG DRUG
DB00035 DrugBank
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Registry Numbers Types Sources
62357-86-2 CAS Registry Number KEGG DRUG
62357-86-2 CAS Registry Number ChemIDplus
Last Modified
09 July 2010