Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37961
Common Name:	(S)-Mevalonic acid-5-pyrophosphate
Systematic Name:	(3S)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.0062 (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:	C6H14O10P2
InChIKey:	SIGQQUBJQXSAMW-LURJTMIESA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organic oxoanionic compounds [C0000463]
ClassyFire subclass:	Organic pyrophosphates [C0001804]
ClassyFire direct parent:	Organic pyrophosphates [C0001804]
SMILES:	C[C@](CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O
Studies:	Available studies(via PubChem CID)

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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