Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43441
Common Name:	Paclitaxel
Systematic Name:	(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	853.3310 (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:	C47H51NO14
InChIKey:	RCINICONZNJXQF-MZXODVADSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36314
CHEBI ID:	45863
HMDB ID:	HMDB0015360
KEGG ID:	C07394
Chemspider ID:	10368587
MetaCyc ID:	CPD-8718
NP-MRD ID(NMR):	NP0038380
EPA CompTox DB:	DTXCID40209313
Plant Metabolite Hub(Pmhub):	MS000000887

Calculated physicochemical properties (?):

Heavy Atoms:	62
Rings:	7
Aromatic Rings:	3
Rotatable Bonds:	14
van der Waals Molecular volume:	794.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	223.36 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	14
logP:	6.31
Molar Refractivity:	222.28
Fraction sp3 Carbons:	0.45
sp3 Carbons:	21

Human Pathway links:

REACTOME pathways containing this metabolite

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