Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68721
Common Name:	CMP-2-trimethylaminoethylphosphonate
Systematic Name:	2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]ethyl-trimethyl-ammonium
RefMet Name:	CMP-2-trimethylaminoethylphosphonate
Synonyms:	AC1L99WG; CMP-2-trimethylaminoethylphosphonate; CMP-N-trimethyl-2-aminoethylphosphonate [PubChem Synonyms]
Exact Mass:	473.1202 (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:	C14H27N4O10P2
InChIKey:	RNUGPSIGKYHQNQ-OJAKKHQRSA-O
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Pentose phosphates [C0002259]
SMILES:	C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(N)nc2=O)O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440755
CHEBI ID:	3281
HMDB ID:	HMDB0060072
KEGG ID:	C05674
Plant Metabolite Hub(Pmhub):	MS000018821

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	380.10 Å3 molecule-1
Toplogical Polar Sufrace Area:	205.73 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	13
logP:	1.42
Molar Refractivity:	106.13
Fraction sp3 Carbons:	0.71
sp3 Carbons:	10

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