Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	162529
Common Name:	Dibohemamine A
Systematic Name:	N-[(1S,2S,4R,5S)-8-[[(1S,2S,4R,5S)-1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-1,5-dimethyl-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-7-yl]-3-methylbut-2-enamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	536.2635 (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:	C29H36N4O6
InChIKey:	GUONLEGRVMXNQJ-YYUXWGNSSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolizines
ClassyFire subclass:	Pyrrolizines
SMILES:	CC(=CC(=O)NC1=C(CC2=C(NC(=O)C=C(C)C)N3[C@@H](C)[C@@H]4[C@H]([C@@]3(C)C2=O)O4)C(=O)[C@]2(C)[C@H]3[C@@H]([C@H](C)N12)O3)C
Studies:	-

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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.