Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55106
Common Name:	2-acetamidofluorene N-sulfate
Systematic Name:	N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide
Synonyms:	2-acetylaminofluorene N-sulfate; 2-acetylaminofluorene-N-sulfate; N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid; N-(sulfoxy)-2-fluorenylacetamide; N-sulfonyloxy-2-acetylaminofluorene [PubChem Synonyms]
Exact Mass:	319.0514 (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:	C15H13NO5S
InChIKey:	VAQHXJKAFOKQTD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Fluorenes [C0000020]
ClassyFire subclass:	Fluorenes [C0000020]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC(=O)N(c1ccc2c(Cc3ccccc23)c1)OS(=O)(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	28091
CHEBI ID:	35424

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	264.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.91 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	3.60
Molar Refractivity:	80.38
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

Human Pathway links:

REACTOME pathways containing this metabolite

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