Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66536
Common Name:	Grixazone B
Systematic Name:	1-{[(2R)-2-acetamido-2-carboxylatoethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	417.0631 (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:	C18H15N3O7S
InChIKey:	KUPQDUIOULXTJZ-JTQLQIEISA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzoxazines
ClassyFire subclass:	Phenoxazines
ClassyFire direct parent:	Phenoxazines
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H](CSc1c(c(=O)cc2c1nc1cc(ccc1o2)C(=O)O)N)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	49866209
CHEBI ID:	73548
Natural Products Atlas ID:	NP011614
NP-MRD ID(NMR):	NP0005336
Plant Metabolite Hub(Pmhub):	MS000028177

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.