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
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty alcohols
LIPID MAPS subclass:	Fatty alcohols
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
CHEBI ID:	9414
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

Calculated physicochemical properties (?):

Heavy Atoms:	54
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	21
van der Waals Molecular volume:	779.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	198.40 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	13
logP:	7.08
Molar Refractivity:	201.59
Fraction sp3 Carbons:	0.83
sp3 Carbons:	34

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