Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68548
Common Name:	D-altro-Heptulose
Systematic Name:	(3S,4R,5S,6R)-2,6-bis(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
RefMet Name:	Altro-Heptulose
Synonyms:	SureCN7156313; AC1L97R2; C02076; (3S,4R,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol [PubChem Synonyms]
Exact Mass:	210.0740 (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:	C7H14O7
InChIKey:	HAIWUXASLYEWLM-QTSLKERKSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	C-glycosyl compounds [C0002204]
SMILES:	C([C@@H]1[C@H]([C@H]([C@@H](C(CO)(O)O1)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:	439645
CHEBI ID:	16802
KEGG ID:	C02076
Plant Metabolite Hub(Pmhub):	MS000017449

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	178.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.68 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	7
logP:	-1.86
Molar Refractivity:	45.55
Fraction sp3 Carbons:	1.00
sp3 Carbons:	7

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