Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62862
Common Name:	Ixabepilone
Systematic Name:	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
RefMet Name:	Ixabepilone
Synonyms:	Aza-epothilone B; Azaepothilone B; BMS-247550 [PubChem Synonyms]
Exact Mass:	506.2814 (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:	C27H42N2O5S
InChIKey:	FABUFPQFXZVHFB-PVYNADRNSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolides and analogues [C0000147]
ClassyFire subclass:	Epothilones and analogues [C0000161]
ClassyFire direct parent:	Epothilones and analogues [C0000161]
SMILES:	C[C@H]1CCC[C@]2(C)[C@H](C[C@@H](/C(=C/c3csc(C)n3)/C)NC(=O)C[C@@H](C(C)(C)C(=O)[C@H](C)[C@H]1O)O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6445540
CHEBI ID:	63605
HMDB ID:	HMDB0015593
EPA CompTox DB:	DTXCID80818024
Plant Metabolite Hub(Pmhub):	MS000236667

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