Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	103875
Common Name:	Indolmycin
Systematic Name:	(5R)-5-[(1S)-1-(1H-indol-3-yl)ethyl]-2-methylimino-1,3-oxazolidin-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	257.1164 (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:	C14H15N3O2
InChIKey:	GNTVWGDQPXCYBV-QPUJVOFHSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles
ClassyFire subclass:	Indoles
ClassyFire direct parent:	3-alkylindoles
SMILES:	C[C@@H](c1c[nH]c2ccccc12)[C@@H]1C(=O)NC(=NC)O1
Studies:	-

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External database links:

PubChem CID:	136675463
Natural Products Atlas ID:	NPA015391

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.