Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69807
Common Name:	Saphenic acid methyl ester
Systematic Name:	methyl 6-(1-hydroxyethyl)phenazine-1-carboxylate
RefMet Name:	Saphenic acid methyl ester
Synonyms:	AC1L9EXW; SureCN3726592; MLS000863638; MEGxm0_000125 [PubChem Synonyms]
Exact Mass:	282.1004 (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:	C16H14N2O3
InChIKey:	CMJFOBNRYRSQGE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Phenazines and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(c1cccc2c1nc1cccc(c1n2)C(=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443634
CHEBI ID:	29677
KEGG ID:	C12118
Natural Products Atlas ID:	NP013427
NP-MRD ID(NMR):	NP0019028
EPA CompTox DB:	DTXCID50964522
Plant Metabolite Hub(Pmhub):	MS000022855

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	3
van der Waals Molecular volume:	242.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.31 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	2.62
Molar Refractivity:	79.02
Fraction sp3 Carbons:	0.19
sp3 Carbons:	3

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.