Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37625
Common Name:	Inositol 1,3,4-trisphosphate
Systematic Name:	{[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
RefMet Name:	Inositol 1,3,4-trisphosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	419.9624 (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:	C6H15O15P3
InChIKey:	MMWCIQZXVOZEGG-MLQGYMEPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Inositol phosphates [C0002511]
SMILES:	[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439455
CHEBI ID:	18228
HMDB ID:	HMDB0001143
KEGG ID:	C01243
Chemspider ID:	388561
METLIN ID:	6035
MetaCyc ID:	INOSITOL-1-3-4-TRIPHOSPHATE
EPA CompTox DB:	DTXCID30213868
Plant Metabolite Hub(Pmhub):	MS000017168

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	291.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	260.97 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	15
logP:	-0.74
Molar Refractivity:	71.02
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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