Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145882
Common Name:	Dinoprost tromethamine
Systematic Name:	(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol
Synonyms:	Dinoprost trometamol; PGF2-alpha THAM; PGF2A THAM; PGF2alpha THAM; Prostaglandin F2-alpha THAM; Prostaglandin F2a tromethamine; Prostaglandin F2alpha tham; Prostin F2 Alpha [PubChem Synonyms]
Exact Mass:	475.3145 (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:	C24H45NO8
InChIKey:	IYGXEHDCSOYNKY-RZHHZEQLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Eicosanoids
ClassyFire direct parent:	Prostaglandins and related compounds
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@H](C[C@H]1O)O)O.C(C(CO)(CO)N)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	5282415
Drugbank ID:	DB01160

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.