Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62641
Common Name:	Raucaffrinoline
Systematic Name:	(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate
Synonyms:	(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate; raucaffrinoline [PubChem Synonyms]
Exact Mass:	352.1787 (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:	C21H24N2O3
InChIKey:	XIMPCXFLDSKALH-FXRWJBKJSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Ajmaline-sarpagine alkaloids
ClassyFire subclass:	Ajmaline-sarpagine alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@H]1[C@H](CO)[C@@H]2C[C@H]3C4=Nc5ccccc5[C@@]54C[C@@H](C2[C@H]5OC(=O)C)N13
Studies:	Available studies(via PubChem CID)

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PubChem CID:	56927714
CHEBI ID:	63167

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.