Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69541
Common Name:	Baptifoline
Systematic Name:	(3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
RefMet Name:	Baptifoline
Synonyms:	AC1L9DPB; C10755 [PubChem Synonyms]
Exact Mass:	260.1525 (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:	C15H20N2O2
InChIKey:	AOOCSKCGZYCEJX-CXHDDBMJSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Lupin alkaloids [C0002719]
ClassyFire subclass:	Anagyrine-type alkaloids [C0002723]
ClassyFire direct parent:	Anagyrine-type alkaloids [C0002723]
SMILES:	c1cc2C3CC(Cn2c(=O)c1)[C@H]1C[C@H](CCN1C3)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701431
HMDB ID:	HMDB0033481
KEGG ID:	C10755
Plant Metabolite Hub(Pmhub):	MS000021893

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