Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	122692
Common Name:	1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazolin-3-Ol
Systematic Name:	1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	188.0950 (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:	C11H12N2O
InChIKey:	YIICVSCAKJMMDJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinazolines [C0000485]
SMILES:	c1ccc2c(c1)CN1CCC(C1=N2)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72610
HMDB ID:	HMDB0256199
CHEMBL ID:	CHEMBL1186527
Plant Metabolite Hub(Pmhub):	MS000014017

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