Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	101970
Common Name:	Roquefortine A
Systematic Name:	[(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
RefMet Name:	Roquefortine A
Synonyms:	[PubChem Synonyms]
Exact Mass:	298.1681 (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:	C18H22N2O2
InChIKey:	GJSSYQDXZLZOLR-QMHBMSAFSA-N
ClassyFire superclass:	Alkaloids
ClassyFire class:	Ergoline
ClassyFire subclass:	Clavines
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101286186
CHEBI ID:	226437
Natural Products Atlas ID:	NPA017298
NP-MRD ID(NMR):	NP0021817
EPA CompTox DB:	DTXCID701285092

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	286 Å3 molecule-1
Toplogical Polar Sufrace Area:	41.57 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	3.68
Molar Refractivity:	88.05
Fraction sp3 Carbons:	0.5
sp3 Carbons:	9

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.