Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144246
Common Name:	Dalfopristin
Systematic Name:	(6R,7S,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone
RefMet Name:	Dalfopristin
Synonyms:	[PubChem Synonyms]
Exact Mass:	690.3299 (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:	C34H50N4O9S
InChIKey:	SUYRLXYYZQTJHF-VMBLUXKRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Macrolide lactams [C0001900]
ClassyFire subclass:	Macrolide lactams [C0001900]
ClassyFire direct parent:	Macrolide lactams [C0001900]
SMILES:	CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc1nc(co1)C2=O)O)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	48
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	666.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	178.49 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	13
logP:	6.2
Molar Refractivity:	184.6
Fraction sp3 Carbons:	0.62
sp3 Carbons:	21

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