Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48159
Common Name:	(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one
Systematic Name:	2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.0426 (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:	C8H7NO3
InChIKey:	VMQBFYRBJKDACN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzoxazines
ClassyFire subclass:	Benzoxazinones
ClassyFire direct parent:	Benzoxazinones
SMILES:	c1ccc2c(c1)NC(=O)C(O)O2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	322636
CHEBI ID:	63559
HMDB ID:	HMDB0038318
KEGG ID:	C15769
Chemspider ID:	285673
MetaCyc ID:	CPD-6364
Plant Metabolite Hub(Pmhub):	MS000016083
PhytoHub ID:	PHUB002292

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	138.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.63 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.62
Molar Refractivity:	42.22
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

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.