Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53513
Common Name:	Vincaleukoblastine sulfate
Systematic Name:	vincaleukoblastine sulfate
Synonyms:	Exal (TN); VLB monosulfate; Velban (TN); Vinblastine 5; Vinblastine sulfate; Vincaleukoblastine sulfate (1:1) (salt) [PubChem Synonyms]
Exact Mass:	908.3878 (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:	C46H60N4O13S
InChIKey:	KDQAABAKXDWYSZ-JKDPCDLQSA-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.OS(=O)(=O)O
Studies:	-

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PubChem CID:	241902
CHEBI ID:	9984

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