Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42503
Common Name:	4-Hydroxyvalsartan
Systematic Name:	(2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoic acid
RefMet Name:	4-Hydroxyvalsartan
Synonyms:	[PubChem Synonyms]
Exact Mass:	451.2220 (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:	C24H29N5O4
InChIKey:	ICSQZMPILLPFKC-XLDIYJRPSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Valine and derivatives
SMILES:	CC(C)[C@@H](C(=O)O)N(Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)CCC(C)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9911647
CHEBI ID:	165851
HMDB ID:	HMDB0013848
Chemspider ID:	8087298

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.