Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53128
Common Name:	Desmopressin
Systematic 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
Synonyms:	1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin; 1-deamino-8-D-arginine vasopressin; 1-desamino-8-D-arginine vasopressin; DDAVP; Desmopressin [PubChem Synonyms]
Exact Mass:	1068.4270 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C46H64N14O12S2
InChIKey:	NFLWUMRGJYTJIN-PNIOQBSNSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
SMILES:	c1ccc(cc1)C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CSSCCC(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N
Studies:	-

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External database links:

PubChem CID:	5311065
CHEBI ID:	4450
EPA CompTox DB:	DTXCID60197187
Plant Metabolite Hub(Pmhub):	MS000019415

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y