Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	114077
Common Name:	VM54159
Systematic Name:	(1'S,6'S,7'R,8R,9'S)-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	477.2628 (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:	C28H35N3O4
InChIKey:	XNXXZRQPTAQILV-PYGUQFFJSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azaspirodecane derivatives
ClassyFire subclass:	Azaspirodecane derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1CCN2C[C@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@@H]3C[C@]12C(=O)N4C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9898611
Natural Products Atlas ID:	NPA005172
NP-MRD ID(NMR):	NP0009345

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.