Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68702
Common Name:	Tautomycin
Systematic Name:	[(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
RefMet Name:	Tautomycin
Synonyms:	AC1L99OL; CHEMBL505512; CTK8E8541; DNC014580 [PubChem Synonyms]
Exact Mass:	766.4503 (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:	C41H66O13
InChIKey:	RFCWHQNNCOJYTR-IRCAEPKSSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)[C@H]([C@@H]([C@@H](CC(=O)[C@@H](C)[C@H](CC[C@@H](C)[C@H]1[C@@H](C)CC[C@@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(=O)C)O2)O1)O)O)OC)OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440646
HMDB ID:	HMDB0258746
KEGG ID:	C05372
Natural Products Atlas ID:	NP020429
NP-MRD ID(NMR):	NP0011956
EPA CompTox DB:	DTXCID601332832
Plant Metabolite Hub(Pmhub):	MS000018678

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