Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53514
Common Name:	Vincamine
Systematic Name:	methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate
Synonyms:	(+)-Vincamine; Anasclerol; Angiopac; Arteriovinca; Decincan; Devincan; Devinkan; Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-,methyl ester, (3alpha,14beta,16alpha)-; Equipur; Methyl vincaminate; Minorine; Monorin; Novicet; Pervincamine; Tripervan; Vincafolina; Vincamidol; Vincamine; Vincasaunier; Vinkametrin [PubChem Synonyms]
Exact Mass:	354.1943 (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:	C21H26N2O3
InChIKey:	RXPRRQLKFXBCSJ-GIVPXCGWSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Eburnan-type alkaloids
ClassyFire subclass:	Eburnan-type alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@]12CCCN3CCc4c5ccccc5n(c4[C@H]23)[C@](C1)(C(=O)OC)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	15376
CHEBI ID:	9985
EPA CompTox DB:	DTXCID30199092

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.