Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69538
Common Name:	Aphylline
Systematic Name:	(3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
RefMet Name:	Aphylline
Synonyms:	AC1L9DP2; C10752 [PubChem Synonyms]
Exact Mass:	248.1889 (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:	C15H24N2O
InChIKey:	YQMWQSMYVPLYDI-ZHZAVPAVSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Lupin alkaloids
ClassyFire subclass:	Sparteine, lupanine, and related alkaloids
ClassyFire direct parent:	Sparteine, lupanine, and related alkaloids
SMILES:	C1CCN2C[C@H]3C[C@H](C2C1)C(=O)N1CCCC[C@H]31
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701428
CHEBI ID:	2767
KEGG ID:	C10752
EPA CompTox DB:	DTXCID50819326
Plant Metabolite Hub(Pmhub):	MS000021890

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.