Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49980
Common Name:	Candoxatril
Systematic Name:	cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid
Synonyms:	[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid [PubChem Synonyms]
Exact Mass:	515.2883 (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:	C29H41NO7
InChIKey:	ZTWZVMIYIIVABD-OEMFJLHTSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol esters
ClassyFire subclass:	Phenol esters
ClassyFire direct parent:	Aromatic homopolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	COCCOC[C@H](CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O)C(=O)Oc1ccc2CCCc2c1
Studies:	-

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External database links:

PubChem CID:	5362417
CHEBI ID:	3353
HMDB ID:	HMDB0014754
EPA CompTox DB:	DTXCID30210211
Plant Metabolite Hub(Pmhub):	MS000002371

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.