ContaminantDB: Mannitol 1-phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:36:42 UTC

Update Date

2016-11-09 01:21:16 UTC

Accession Number

CHEM035256

Identification

Common Name

Mannitol 1-phosphate

Class

Small Molecule

Description

An alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mannitol 1-phosphoric acid	Generator
D-Mannitol-1-phosphate	HMDB
Mannitol-1-P	HMDB
Mannitol-1-phosphate	HMDB, MeSH
D-Mannitol 1-phosphate	HMDB
D-Mannitol 6-phosphate	HMDB
Mannitol 1-phosphate	HMDB

Chemical Formula

C₆H₁₅O₉P

Average Molecular Mass

262.152 g/mol

Monoisotopic Mass

262.045 g/mol

CAS Registry Number

15806-48-1

IUPAC Name

{[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

Traditional Name

mannitol-1-phosphate

SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O

InChI Identifier

InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1

InChI Key

GACTWZZMVMUKNG-KVTDHHQDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alditol 1-phosphate (CHEBI:16298 )
hexitol phosphate (CHEBI:16298 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	26.6 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.9	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.28 m³·mol⁻¹	ChemAxon
Polarizability	21.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-9540000000-86cf8d59afcce7584a3f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4r-4923567000-26272b4c862b92140c1d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0w34-1490000000-d2e962eeeb8b5314f806	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9670000000-03053fb004aa1c4e49ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01q9-9300000000-4ba001d15034930de63b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-08i0-9300000000-9c3caddbe76982beb86c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0159-6900000000-eb42bdad711c5a7235ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-03di-0090000000-ae29abfa6b43be45ec2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-03di-3090000000-4cd26f2bbad6c4388684	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-01r2-9050000000-ea7e8f0586758c6aba0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-002b-9010000000-93fe5d73664c635a907e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, negative	splash10-002b-9000000000-e377d371c29e68aebaaa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, negative	splash10-004j-9000000000-574c45306f876b8fb577	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-004i-9000000000-c903273e5dc08f87bedf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 18V, negative	splash10-002b-9000000000-f8d2372dae0d91dd5c9b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-00di-0020090000-17eaa3895d63654aadfb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-03r0-0090090000-daad02df2a8857e3b044	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-03di-0090020000-51fd69100fe5fcfd7caa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-03di-0090000000-2b445bd7c879872a7e72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-03di-0090000000-7d28445e31e474a97c45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-03di-0090000000-3fa243df5a46b4b1106d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-3690000000-bcc5097fd962872341bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-9610000000-ac374a4fe18a51efbab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03kd-9200000000-651b0e98592a21df2d7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-084v-9820000000-12be868166849360c049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-7c23a52e0da63d89cc95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0fa94fd955a1b1afa23a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum