Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68846
Common Name:	Clitidine 5'-phosphate
Systematic Name:	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-4-imino-pyridine-3-carboxylic acid
RefMet Name:	Clitidine 5'-phosphate
Synonyms:	AC1L9BAA; C08429 [PubChem Synonyms]
Exact Mass:	350.0515 (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:	C11H15N2O9P
InChIKey:	LLSDPYFONVWVGW-ZYUZMQFOSA-N
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:	c1cn(cc(c1=N)C(=O)O)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)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:	441538
CHEBI ID:	3747
KEGG ID:	C08429
Plant Metabolite Hub(Pmhub):	MS000019911

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