ContaminantDB: MANNITOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:02 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006378

Identification

Common Name

MANNITOL

Class

Small Molecule

Description

The D-enantiomer of mannitol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol	ChEBI
(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexol	ChEBI
D-(-)-Mannitol	ChEBI
Dulcite	ChEBI
e 421	ChEBI
e-421	ChEBI
e421	ChEBI
Manna sugar	ChEBI
Mannite	ChEBI
Osmitrol	ChEBI
D-Mannitol	Kegg
Tobrex	Kegg
Bronchitol	Kegg
1,2,3,4,5,6-Hexanehexol	HMDB
Cordycepate	HMDB
Cordycepic acid	HMDB
Diosmol	HMDB
Hexahydroxyhexane	HMDB
Hexanhexol	HMDB
Invenex	HMDB
Isotol	HMDB
Manicol	HMDB
Maniton S	HMDB
Maniton-S	HMDB
Mannazucker	HMDB
Mannidex	HMDB
Mannigen	HMDB
Mannistol	HMDB
Mannit	HMDB
Mannit p	HMDB
Mannogem 2080	HMDB
Marine crystal	HMDB
Mushroom sugar	HMDB
Osmofundin	HMDB
Osmosal	HMDB
Resectisol	HMDB
SDM No. 35	HMDB
(L)-Mannitol	HMDB
Mannitol	ChEBI

Chemical Formula

C₆H₁₄O₆

Average Molecular Mass

182.172 g/mol

Monoisotopic Mass

182.079 g/mol

CAS Registry Number

69-65-8

IUPAC Name

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

Traditional Name

mannitol

SMILES

OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

InChI Key

FBPFZTCFMRRESA-KVTDHHQDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Monosaccharide
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

mannitol (CHEBI:16899 )

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	229 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-3.7	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.4 m³·mol⁻¹	ChemAxon
Polarizability	17.04 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-0ktb-0931000000-b481d576c5f24dd1b1d5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-066s-0942000000-20043a375d72ca08dce9	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (6 TMS)	splash10-066r-1974000000-38a4beaca17ab8c750b6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0229-9100000000-5655e9df8e0fdcaa72a0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-0dad802ab0000303cb33	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ktb-0931000000-b481d576c5f24dd1b1d5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-066s-0942000000-20043a375d72ca08dce9	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-066r-1974000000-38a4beaca17ab8c750b6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-066s-0942000000-f4df881aeebac32de5c7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-9500000000-97c5853d3e9b96f9d054	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive	splash10-0a6s-7141193000-dcd9245e12314ee0ced4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014j-9600000000-26f4335f7ef7c81ca261	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-066r-9000000000-73db1fbd51fb8c061bec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-05mo-9000000000-45a4dea1d21286c4b8da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0089-6900000000-961d76d6550bc342ffa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0089-6900000000-061f88989a6ac71321e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0ik9-1900000000-eb8ea056f3b1dfe2fb1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-1900000000-6768b4744e1a4e56b18b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00kb-1900000000-0765563624accf132d03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-00dr-0900000000-e159f4e76b7847313f35	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0900-0910000000-8d56394cbc78dd3b5ca0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0079-0900000000-63517bff4abfbf09e1ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0w2l-0940000000-dc20c851073dcbc4dba9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-05ar-9500000000-c82bc4e2d1e173359c3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-47357f9a38864cba9668	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9000000000-9cd6979ccf800d067e03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-02tj-9400000000-b72fa250b3caa4a87682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-fc27b5c54b0dd6fc8a39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9100000000-0436dafd7f39b7c910e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9000000000-fb4a8654ee07a1dcc56c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2900000000-ef92b9091ecf5d15cdee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9300000000-47f19bd4e51bff726536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9100000000-60d5147d8e349337fe97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-07ju-8900000000-36f0fe0f346a6424162a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c0c-9200000000-36e85b5ec098a45204c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9000000000-77703ee971336704163f	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-9000000000-d5db4fbf6c1eb9dd3564	Spectrum
1D NMR	1H 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
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
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum