Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67887
Common Name:	Nonactin
Systematic Name:	(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
RefMet Name:	Nonactin
Synonyms:	Werramycin-A; Antibiotic from Actinomycete; Ammonium ionophore; Upjohn 170t (high melting); UPJOHN 170T, high melting [PubChem Synonyms]
Exact Mass:	736.4398 (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:	C40H64O12
InChIKey:	RMIXHJPMNBXMBU-NDVBGXAZSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
ClassyFire subclass:	Macrolides and analogues
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1C[C@@H]2CC[C@H]([C@@H](C)C(=O)O[C@H](C)C[C@H]3CC[C@@H]([C@H](C)C(=O)O[C@@H](C)CC4CCC([C@@H](C)C(=O)O[C@H](C)C[C@H]5CC[C@@H]([C@H](C)C(=O)O1)O5)O4)O3)O2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701047
BMRB ID:	bmse000763
NP-MRD ID(NMR):	NP0002902
EPA CompTox DB:	DTXCID70222419

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.