Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69478
Common Name:	Mycosporine
Systematic Name:	(5S)-5-hydroxy-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-one
RefMet Name:	Mycosporine
Synonyms:	Mycosporine Serinol; AC1L9DJE; C10607; CHEMBL1210424 [PubChem Synonyms]
Exact Mass:	261.1212 (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:	C11H19NO6
InChIKey:	VVTDHOIRNPCGTH-NSHDSACASA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Cyclohexenones
SMILES:	COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442866
CHEBI ID:	7039
KEGG ID:	C10607
EPA CompTox DB:	DTXCID401320122
Plant Metabolite Hub(Pmhub):	MS000021772

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.