Bovine Metabolome Database: Showing metabocard for Mannitol 1-phosphate (BMDB0001530)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:47:15 UTC

Update Date

2020-04-22 15:08:35 UTC

BMDB ID

BMDB0001530

Secondary Accession Numbers

BMDB01530

Metabolite Identification

Common Name

Mannitol 1-phosphate

Description

Mannitol 1-phosphate belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Mannitol 1-phosphate exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Mannitol 1-phosphate.

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 Weight

262.1517

Monoisotopic Molecular Weight

262.04536859

IUPAC Name

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

Traditional Name

mannitol-1-phosphate

CAS Registry Number

15806-48-1

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 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-9540000000-86cf8d59afcce7584a3f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4r-4923567000-26272b4c862b92140c1d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0w34-1490000000-d2e962eeeb8b5314f806	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-9670000000-03053fb004aa1c4e49ec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01q9-9300000000-4ba001d15034930de63b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-08i0-9300000000-9c3caddbe76982beb86c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0159-6900000000-eb42bdad711c5a7235ec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-03di-0090000000-ae29abfa6b43be45ec2d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-03di-3090000000-4cd26f2bbad6c4388684	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-01r2-9050000000-ea7e8f0586758c6aba0d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-002b-9010000000-93fe5d73664c635a907e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, negative	splash10-002b-9000000000-e377d371c29e68aebaaa	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, negative	splash10-004j-9000000000-574c45306f876b8fb577	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-004i-9000000000-c903273e5dc08f87bedf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 18V, negative	splash10-002b-9000000000-f8d2372dae0d91dd5c9b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-00di-0020090000-17eaa3895d63654aadfb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-03r0-0090090000-daad02df2a8857e3b044	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-03di-0090020000-51fd69100fe5fcfd7caa	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-03di-0090000000-2b445bd7c879872a7e72	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-03di-0090000000-7d28445e31e474a97c45	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-03di-0090000000-3fa243df5a46b4b1106d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-3690000000-bcc5097fd962872341bd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-9610000000-ac374a4fe18a51efbab7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03kd-9200000000-651b0e98592a21df2d7e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-084v-9820000000-12be868166849360c049	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-7c23a52e0da63d89cc95	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0fa94fd955a1b1afa23a	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer