Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28000
Common Name:	(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Systematic Name:	(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
Synonyms:	(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate; (E)-4-Hydroxy-3-methylbut-2-enyl diphosphate; 1-Hydroxy-2-methyl-2-butenyl 4-diphosphate [PubChem Synonyms]
Exact Mass:	262.0007 (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:	C5H12O8P2
InChIKey:	MDSIZRKJVDMQOQ-GORDUTHDSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C5 isoprenoids (hemiterpenes) [PR0101]
SMILES:	C/C(=CCOP(=O)(O)OP(=O)(O)O)/CO
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