Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43143
Common Name:	Ritodrine
Systematic Name:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	287.1521 (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:	C17H21NO3
InChIKey:	IOVGROKTTNBUGK-SJCJKPOMSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenethylamines [C0000186]
ClassyFire direct parent:	Phenethylamines [C0000186]
SMILES:	C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc1ccc(cc1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33572
CHEBI ID:	147138
HMDB ID:	HMDB0015005
KEGG ID:	C07239
Chemspider ID:	30971
EPA CompTox DB:	DTXCID20197042
Plant Metabolite Hub(Pmhub):	MS000004540

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	277.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.72 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	2.92
Molar Refractivity:	83.34
Fraction sp3 Carbons:	0.29
sp3 Carbons:	5

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