Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	98076
Common Name:	Tetranactin
Systematic Name:	(1R,2S,5R,7S,10S,11R,14S,16S,19R,20S,23R,25R,28S,29R,32R,34R)-5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	792.5024 (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:	C44H72O12
InChIKey:	NKNPHSJWQZXWIX-IHVCJMBDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
ClassyFire subclass:	Macrolides and analogues
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@H]1C[C@H]2CC[C@H]([C@H](C)C(=O)O[C@H](CC)C[C@@H]3CC[C@@H]([C@@H](C)C(=O)O[C@@H](CC)C[C@@H]4CC[C@H]([C@H](C)C(=O)O[C@H](CC)C[C@H]5CC[C@@H]([C@@H](C)C(=O)O1)O5)O4)O3)O2
Studies:	-

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External database links:

PubChem CID:	139589207
Natural Products Atlas ID:	NPA021202
NP-MRD ID(NMR):	NP0021529
EPA CompTox DB:	DTXCID60210668

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.