RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139140
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	827.504445 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C44H69N5O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70744 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19 -27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,47,56-57H,3-16,20-23,25-26,29-32H2,1 -2H3,(H,45,51)(H,46,53)/b28-17+,42-34+
InChIKey	ZELHSFCGRQNBNU-OEGYWQOXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCC/C=C/C(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C1CO/C(=C/2\C=CC=CC2=O)/N1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Distribution of Mycobactin S in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Mycobactin S
External Links
Pubchem CID	5282099
ChEBI ID	31870
KEGG ID	C12216
HMDB ID	HMDB0254968
MetaCyc ID	CPD-12071
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)