Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69573
Common Name:	Protoveratrine B
Systematic Name:	(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
RefMet Name:	Protoveratrine B
Synonyms:	AC1L9DSH; C10816 [PubChem Synonyms]
Exact Mass:	809.4198 (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:	C41H63NO15
InChIKey:	BFLXOMFFVWQPAZ-SWYJTRLLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC[C@@H](C)C(=O)O[C@H]1[C@@H](C2[C@@H](CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@@]34[C@@H]([C@@H]([C@@H]([C@H]5[C@]3(C)CC[C@@H]([C@@]5(O)O4)OC(=O)[C@](C)([C@@H](C)O)O)OC(=O)C)OC(=O)C)[C@]12O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701446
KEGG ID:	C10816
Plant Metabolite Hub(Pmhub):	MS000021941

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