Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37615
Common Name:	Inositol cyclic phosphate
Systematic Name:	(3aR,4R,5S,6S,7R,7aS)-2,4,5,6,7-pentahydroxy-hexahydro-2H-1,3,2$l^{5}-benzodioxaphosphol-2-one
RefMet Name:	Inositol cyclic phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0192 (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:	C6H11O8P
InChIKey:	SXHMVNXROAUURW-FTYOSCRSSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	[C@@H]1([C@@H]([C@H]([C@@H]2[C@H]([C@@H]1O)OP(=O)(O)O2)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:	122331
CHEBI ID:	18426
HMDB ID:	HMDB0001125
KEGG ID:	C04299
Chemspider ID:	109081
METLIN ID:	6020
Plant Metabolite Hub(Pmhub):	MS000018288

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