Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50236
Common Name:	Sedoheptulose 7-phosphate
Systematic Name:	D-altro-hept-2-ulose 7-phosphate
RefMet Name:	Sedoheptulose 7-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.0403 (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:	C7H15O10P
InChIKey:	JDTUMPKOJBQPKX-GBNDHIKLSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharide phosphates [C0001541]
Massbank MS spectra:	View MS spectra
SMILES:	C(C(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	165007
CHEBI ID:	15721
HMDB ID:	HMDB0258206
KEGG ID:	C05382
MetaCyc ID:	D-SEDOHEPTULOSE-7-P
Plant Metabolite Hub(Pmhub):	MS000001080

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	234.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	184.98 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	10
logP:	-1.84
Molar Refractivity:	56.87
Fraction sp3 Carbons:	0.86
sp3 Carbons:	6

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