Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67854
Common Name:	Apovincamine
Systematic Name:	(2S)-2-[[(2R)-2-acetamido-3-carboxy-propanoyl]amino]pentanedioic acid
RefMet Name:	Apovincamine
Synonyms:	Apovincaminum [Latin]; Apovincamina [Spanish]; EINECS 225-491-0; methyl(3a,16a)-eburnamenine-14-carboxylate [PubChem Synonyms]
Exact Mass:	336.1838 (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:	C21H24N2O2
InChIKey:	OZDNDGXASTWERN-CTNGQTDRSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Eburnan-type alkaloids
ClassyFire subclass:	Eburnan-type alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@]12CCCN3CCc4c5ccccc5n(C(=C1)C(=O)OC)c4[C@H]23
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71204
CHEBI ID:	2787
KEGG ID:	C09035
Plant Metabolite Hub(Pmhub):	MS000020397

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.