Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70920
Common Name:	Trichomycin A
Systematic Name:	(4E,6E,8E,10E,12E,14E,16E)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-19-[6-(4-aminophenyl)-4-hydroxy-1-methyl-6-oxo-hexyl]-25,27,31,33,35,37-hexahydroxy-18-methyl-21,23-dioxo-20,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid
RefMet Name:	Trichomycin A
Synonyms:	C13450 [PubChem Synonyms]
Exact Mass:	1096.5719 (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:	C58H84N2O18
InChIKey:	IDWJWYPAJJDASX-GHGKSYLMSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Aminoglycosides [C0000282]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(CC(CC(CCCC(CC(CC(=O)CC(=O)OC1C(C)CCC(CC(=O)c1ccc(cc1)N)O)O)O)O)O)(O)O2)O)C(=O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954012
KEGG ID:	C13450
NP-MRD ID(NMR):	NP0005787
Plant Metabolite Hub(Pmhub):	MS000023242

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