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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-30 14:52:50 UTC

Update Date

2021-09-14 15:45:01 UTC

HMDB ID

HMDB0011632

Secondary Accession Numbers

HMDB11632

Metabolite Identification

Common Name

L-Iditol

Description

L-Iditol, also known as L-idit or D-dulcitol, 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. L-Iditol exists in all living species, ranging from bacteria to humans. L-Iditol has been detected, but not quantified, in several different foods, such as saffrons, adzuki beans, custard apples, pepper (c. frutescens), and boysenberries. This could make L-iditol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      11.106 -16.596   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.439 -15.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.773 -16.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.107 -15.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.440 -16.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.774 -15.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.108 -16.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.441 -15.826   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.774 -14.286   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.440 -18.136   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.107 -14.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.773 -18.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexol	ChEBI
L-Idit	ChEBI
Cordycepic acid	HMDB
D-Dulcitol	HMDB
D-Galactitol	HMDB
Dulcite	HMDB
Dulcitol	HMDB
Dulcose	HMDB
Galactitol	HMDB
Glucitol	HMDB
Hexahydric alcohol	HMDB
Hexahydroxyhexane	HMDB
Hexitol	HMDB
Iso-sorbide	HMDB
Isotol	HMDB
Karion	HMDB
L-Gulitol	HMDB
Manna sugar	HMDB
Mannit	HMDB
Mannite	HMDB
Meglumine	HMDB
Mitobronitol	HMDB
Sionit	HMDB
Sionon	HMDB
Siosan	HMDB
Sorbo	HMDB
Sorbol	HMDB
Iditol	HMDB

Chemical Formula

C₆H₁₄O₆

Average Molecular Weight

182.1718

Monoisotopic Molecular Weight

182.07903818

IUPAC Name

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

Traditional Name

L-iditol

CAS Registry Number

488-45-9

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+/m0/s1

InChI Key

FBPFZTCFMRRESA-UNTFVMJOSA-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

iditol (CHEBI:18202 )

Ontology

Disposition

Biological location

Excreta

Feces

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	129.615	30932474
[M-H]-	Not Available	129.615	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000406

Predicted Molecular Properties

Property	Value	Source
Water Solubility	229 g/L	ALOGPS
logP	10^(-2.7) g/L	ALOGPS
logP	10^(-3.7) g/L	ChemAxon
logS	10^(0.1) g/L	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	17.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	139.787	31661259
DarkChem	[M-H]-	136.232	31661259

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Iditol	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	3157.9	Standard polar	33892256
L-Iditol	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	2029.1	Standard non polar	33892256
L-Iditol	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	1780.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Iditol,1TMS,isomer #1	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	1776.6	Semi standard non polar	33892256
L-Iditol,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO	1732.3	Semi standard non polar	33892256
L-Iditol,1TMS,isomer #3	C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO	1715.4	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO	1810.5	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #2	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO	1791.6	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1794.2	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C	1824.6	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #5	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C	1833.2	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #6	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO	1776.7	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #7	C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1778.2	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #8	C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C	1801.6	Semi standard non polar	33892256
L-Iditol,2TMS,isomer #9	C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1751.7	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO	1833.7	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #10	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C	1834.9	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #2	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1852.4	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #3	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C	1863.9	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C	1875.8	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #5	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1836.3	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C	1844.6	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #7	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1859.1	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #8	C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1855.8	Semi standard non polar	33892256
L-Iditol,3TMS,isomer #9	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1833.0	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO	1880.0	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #2	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C	1872.6	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #3	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO[Si](C)(C)C	1894.2	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1875.4	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #5	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1890.0	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #6	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1903.4	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #7	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1865.0	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #8	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C	1880.4	Semi standard non polar	33892256
L-Iditol,4TMS,isomer #9	C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1852.9	Semi standard non polar	33892256
L-Iditol,5TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	1905.0	Semi standard non polar	33892256
L-Iditol,5TMS,isomer #2	C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1877.2	Semi standard non polar	33892256
L-Iditol,5TMS,isomer #3	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1895.0	Semi standard non polar	33892256
L-Iditol,6TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	1979.4	Semi standard non polar	33892256
L-Iditol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	2030.5	Semi standard non polar	33892256
L-Iditol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO	1981.0	Semi standard non polar	33892256
L-Iditol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO	1960.1	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO	2252.8	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO	2239.5	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2249.2	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2274.2	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2274.6	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO	2239.9	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2240.9	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2257.3	Semi standard non polar	33892256
L-Iditol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2225.9	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO	2488.3	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2535.7	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2515.2	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2537.9	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2524.3	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2510.6	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2550.6	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2534.5	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2541.7	Semi standard non polar	33892256
L-Iditol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2514.6	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2735.0	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2760.7	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2754.9	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2759.0	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2767.4	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2767.7	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2755.4	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C	2756.0	Semi standard non polar	33892256
L-Iditol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2743.5	Semi standard non polar	33892256
L-Iditol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2965.2	Semi standard non polar	33892256
L-Iditol,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2966.5	Semi standard non polar	33892256
L-Iditol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2957.9	Semi standard non polar	33892256
L-Iditol,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3191.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-0gba-0931000000-50226a33e0e29a470510	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (n TMS)	splash10-00di-9840000000-8f74ce0488cf916bd7d8	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (n TMS)	splash10-00di-9840000000-8e49f8e2140e97ecd440	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-00di-9831000000-b584a0f43c4b8154d986	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)	splash10-0gba-0931000000-50226a33e0e29a470510	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)	splash10-00di-9840000000-8f74ce0488cf916bd7d8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)	splash10-00di-9840000000-8e49f8e2140e97ecd440	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - L-Iditol GC-EI-TOF (Non-derivatized)	splash10-00di-9831000000-b584a0f43c4b8154d986	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-9500000000-97c5853d3e9b96f9d054	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Iditol GC-MS (6 TMS) - 70eV, Positive	splash10-0a6s-7141193000-dcd9245e12314ee0ced4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Iditol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Iditol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-0089-5900000000-4fcc782a5033639b823b	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - L-Iditol LC-ESI-QTOF , negative-QTOF	splash10-0089-5900000000-4fcc782a5033639b823b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 10V, Positive-QTOF	splash10-001i-2900000000-ef92b9091ecf5d15cdee	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 20V, Positive-QTOF	splash10-03di-9300000000-47f19bd4e51bff726536	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 40V, Positive-QTOF	splash10-03dl-9100000000-60d5147d8e349337fe97	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 10V, Negative-QTOF	splash10-07ju-8900000000-36f0fe0f346a6424162a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 20V, Negative-QTOF	splash10-0c0c-9200000000-36e85b5ec098a45204c3	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 40V, Negative-QTOF	splash10-0btc-9000000000-77703ee971336704163f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 10V, Negative-QTOF	splash10-0kar-7900000000-e793b825c7e693e0b244	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 20V, Negative-QTOF	splash10-0a4i-9000000000-8422ff5a519738da63af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 40V, Negative-QTOF	splash10-0a4l-9000000000-384472ca3ed0c588c319	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 10V, Positive-QTOF	splash10-0002-3900000000-6801fbed6b67e0df2d20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 20V, Positive-QTOF	splash10-03dl-9000000000-4454dcd4b817c183328b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Iditol 40V, Positive-QTOF	splash10-0007-9000000000-127cb146a26be74d7f9a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21330412	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Irritable bowel syndrome	21330412	details

Associated Disorders and Diseases

Disease References

Irritable bowel syndrome
Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028331

KNApSAcK ID

Not Available

Chemspider ID

4573729

KEGG Compound ID

C01507

BioCyc ID

CPD-369

BiGG ID

Not Available

Wikipedia Link

Iditol

METLIN ID

Not Available

PubChem Compound

5460044

PDB ID

Not Available

ChEBI ID

18202

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Sorbitol dehydrogenase

General function:: Involved in zinc ion binding
Specific function:: Converts sorbitol to fructose. Part of the polyol pathway that plays an important role in sperm physiology. May play a role in the sperm motility by providing an energetic source for sperm (By similarity).
Gene Name:: SORD
Uniprot ID:: Q00796
Molecular weight:: 38324.25

Reactions

L-Iditol + NAD → L-Sorbose + NADH	details

Showing metabocard for L-Iditol (HMDB0011632)

MOL for HMDB0011632 (L-Iditol)

3D MOL for HMDB0011632 (L-Iditol)

3D SDF for HMDB0011632 (L-Iditol)

3D-SDF for HMDB0011632 (L-Iditol)

PDB for HMDB0011632 (L-Iditol)

3D PDB for HMDB0011632 (L-Iditol)

SMILES for HMDB0011632 (L-Iditol)

INCHI for HMDB0011632 (L-Iditol)

Structure for HMDB0011632 (L-Iditol)

3D Structure for HMDB0011632 (L-Iditol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions