Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62287
Common Name:	Bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate
Systematic Name:	(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]cyclohexyl dihydrogen phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	502.0489 (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:	C12H24O17P2
InChIKey:	ZFRNHZNPYSOZBU-MCUIPIIISA-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]1O)O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	380.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	304.59 Å2 molecule-1
Hydrogen Bond Donors:	12
Hydrogen Bond Acceptors:	17
logP:	-2.44
Molar Refractivity:	96.28
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

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