Metabolomics Structure Database

 
MW REGNO: 42905
Common Name:Vinblastine
Systematic Name:methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
RefMet Name:Vinblastine
Synonyms: [PubChem Synonyms]
Exact Mass:
810.4204 (neutral)    Calculate m/z:
Formula:C46H58N4O9
InChIKey:JXLYSJRDGCGARV-XQKSVPLYSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Vinca alkaloids [C0002756]
ClassyFire subclass:Vinca alkaloids [C0002756]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
MoNA MS spectra:View MS spectra
SMILES:CC[C@@]1(C[C@@H]2C[C@](c3cc4c(cc3OC)N(C)[C@@H]3[C@@]54CCN4CC=C[C@](CC)([C@@H]54)[C@H]([C@@]3(C(=O)OC)O)OC(=O)C)(c3c(CCN(C2)C1)c1ccccc1[nH]3)C(=O)OC)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:241903
CHEBI ID:27375
HMDB ID:HMDB0014710
KEGG ID:C07201
Chemspider ID:211446
EPA CompTox DB:DTXCID80197240
Plant Metabolite Hub(Pmhub):MS000010830

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

  logo