Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70744
Common Name:	Mycobactin S
Systematic Name:	[3-[(1-hydroxy-2-oxo-azepan-3-yl)amino]-1-methyl-3-oxo-propyl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)oxazolidine-4-carbonyl]amino]hexanoate
RefMet Name:	Mycobactin S
Synonyms:	AC1O6W1U; CPD-12071; C12216 [PubChem Synonyms]
Exact Mass:	827.5044 (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:	C44H69N5O10
InChIKey:	ZELHSFCGRQNBNU-OEGYWQOXSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Depsipeptides
SMILES:	CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C1CO/C(=C/2C=CC=CC2=O)/N1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282099
CHEBI ID:	31870
HMDB ID:	HMDB0254968
KEGG ID:	C12216
MetaCyc ID:	CPD-12071
Plant Metabolite Hub(Pmhub):	MS000016496

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.