Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42526
Common Name:	12-Hydroxynevirapine
Systematic Name:	2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
RefMet Name:	12-Hydroxynevirapine
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.1117 (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:	C15H14N4O2
InChIKey:	SEBABOMFNCVZGF-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Alkyldiarylamines [C0003902]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(nc1)n(C1CC1)c1c(c(ccn1)CO)[nH]c2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	453338
CHEBI ID:	145206
HMDB ID:	HMDB0013911
Chemspider ID:	399285

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	239.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.35 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.12
Molar Refractivity:	78.02
Fraction sp3 Carbons:	0.27
sp3 Carbons:	4

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