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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:14:37 UTC

HMDB ID

HMDB0000211

Secondary Accession Numbers

HMDB0002256
HMDB00211
HMDB02256

Metabolite Identification

Common Name

myo-Inositol

Description

myo-Inositol is an inositol isoform. Inositol is a derivative of cyclohexane with six hydroxyl groups, making it a polyol. It also is known as a sugar alcohol, having exactly the same molecular formula as glucose or other hexoses. Inositol exists in nine possible stereoisomers, of which cis-1,2,3,5-trans-4,6-cyclohexanehexol, or myo-inositol is the most widely occurring form in nature. The other known inositols include scyllo-inositol, muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol and cis-inositol. myo-Inositol is found naturally in many foods (particularly in cereals with high bran content) and can be used as a sweetner as it has half the sweetness of sucrose (table sugar). myo-Inositol was once considered a member of the vitamin B complex and given the name: vitamin B8. However, because it is produced by the human body from glucose, it is not an essential nutrient, and therefore cannot be called a vitamin. myo-Inositol is a precursor molecule for a number of secondary messengers including various inositol phosphates. In addition, inositol/myo-inositol is an important component of the lipids known as phosphatidylinositol (PI) phosphatidylinositol phosphate (PIP). myo-Inositol is synthesized from glucose, via glucose-6-phosphate (G-6-P) in two steps. First, G-6-P is isomerised by an inositol-3-phosphate synthase enzyme to myo-inositol 1-phosphate, which is then dephosphorylated by an inositol monophosphatase enzyme to give free myo-inositol. In humans, myo-inositol is primarily synthesized in the kidneys at a rate of a few grams per day. myo-Inositol can be used in the management of preterm babies who have or are at a risk of infant respiratory distress syndrome. It is also used as a treatment for polycystic ovary syndrome (PCOS). It works by increasing insulin sensitivity, which helps to improve ovarian function and reduce hyperandrogenism. Reduced levels of myo-inositol have been found in the spinal fluid of depressed patients and levels are significantly reduced in brain samples of suicide victims.

Structure

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

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -2.667  -1.538   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.664  -1.535   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.002  -3.076   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.336   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.336  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.002   1.541   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.002   3.076   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    8                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9    5                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11    3                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2R,3S,4S,5R,6S)-Cyclohexane-1,2,3,4,5,6-hexol	ChEBI
1,2,3,4,5,6-HEXAHYDROXY-cyclohexane	ChEBI
1,2,3,5/4,6-cyclohexanehexol	ChEBI
1D-Myo-inositol	ChEBI
1l-Myo-inositol	ChEBI
Bios I	ChEBI
cis-1,2,3,5-trans-4,6-Cyclohexanehexol	ChEBI
Cyclohexitol	ChEBI
D-Myo-inositol	ChEBI
Dambose	ChEBI
I-inositol	ChEBI
Inosite	ChEBI
Inositol	ChEBI
Ins	ChEBI
L-Myo-inositol	ChEBI
Meat sugar	ChEBI
Meso-inositol	ChEBI
Myoinositol	ChEBI
Inosital	Kegg
Iso-inositol	HMDB
MI	HMDB
Myoinosite	HMDB
Phaseomannite	HMDB
Rat antispectacled eye factor	HMDB
Myo inositol	HMDB
Vitamin b8	HMDB
Myo-inositol	HMDB

Chemical Formula

C₆H₁₂O₆

Average Molecular Weight

180.1559

Monoisotopic Molecular Weight

180.063388116

IUPAC Name

(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

Traditional Name

L-inositol

CAS Registry Number

87-89-8

SMILES

O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

InChI Key

CDAISMWEOUEBRE-GPIVLXJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Sugar alcohol
Cyclitol or derivatives
Cyclic alcohol
Polyol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

inositol (CHEBI:17268 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	143 mg/mL at 19 °C	Human Metabolome Project
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	128.607	30932474
[M-H]-	Not Available	128.607	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000374

Predicted Molecular Properties

Property	Value	Source
Water Solubility	485 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.8	ChemAxon
logS	0.43	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.6	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	0	ChemAxon
Refractivity	35.78 m³·mol⁻¹	ChemAxon
Polarizability	16.14 Å³	ChemAxon
Number of Rings	1	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]+	140.823	31661259
DarkChem	[M-H]-	136.218	31661259
AllCCS	[M+H]+	141.71	32859911
AllCCS	[M-H]-	129.531	32859911
DeepCCS	[M+H]+	144.126	30932474
DeepCCS	[M-H]-	141.73	30932474
DeepCCS	[M-2H]-	176.337	30932474
DeepCCS	[M+Na]+	150.699	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	130.5	32859911
AllCCS	[M+HCOO]-	131.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
myo-Inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	3553.7	Standard polar	33892256
myo-Inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	2007.7	Standard non polar	33892256
myo-Inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	1920.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
myo-Inositol,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	1743.3	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1735.0	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1735.0	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1708.2	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1735.0	Semi standard non polar	33892256
myo-Inositol,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1721.1	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1780.1	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #18	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1780.1	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,3TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1735.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	1854.5	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	1858.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1854.5	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1804.7	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1854.5	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1858.6	Semi standard non polar	33892256
myo-Inositol,4TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	1934.2	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
myo-Inositol,5TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
myo-Inositol,6TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2009.2	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2020.4	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2236.9	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2236.9	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2193.7	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2236.9	Semi standard non polar	33892256
myo-Inositol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2206.2	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O	2511.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[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]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O	2511.9	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[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]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[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]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[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)[C@H]1O	2490.3	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[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)[C@@H]1O[Si](C)(C)C(C)(C)C	2735.3	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2733.1	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[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]1O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[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]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[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[Si](C)(C)C(C)(C)C)[C@H]1O	2735.3	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[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]1O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[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]1O[Si](C)(C)C(C)(C)C	2713.4	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[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)[C@H]1O[Si](C)(C)C(C)(C)C	2735.3	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2733.1	Semi standard non polar	33892256
myo-Inositol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[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]1O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[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)[C@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O	2931.4	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
myo-Inositol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2931.4	Semi standard non polar	33892256
myo-Inositol,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[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[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3172.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-014j-0953000000-1571a0577293e96091b1	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-00kb-0932000000-96ddc21293431d746ad2	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00kb-0942000000-b78076224adf13bade25	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00kb-0942000000-42c4e40d04b4f306535d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (6 TMS)	splash10-00di-8942000000-f5d7abd38d6ff547a0a9	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-MS (6 TMS)	splash10-066r-0975000000-df7304c12b6c9bdb0f76	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Non-derivatized)	splash10-014j-0953000000-1571a0577293e96091b1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Non-derivatized)	splash10-00kb-0932000000-96ddc21293431d746ad2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Non-derivatized)	splash10-00kb-0942000000-b78076224adf13bade25	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-EI-TOF (Non-derivatized)	splash10-00di-8942000000-f5d7abd38d6ff547a0a9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - myo-Inositol GC-MS (Non-derivatized)	splash10-066r-0975000000-df7304c12b6c9bdb0f76	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-9700000000-18a13ab4150e6ebb20cd	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (6 TMS) - 70eV, Positive	splash10-00fr-9001040000-00e67b437c4329aee95d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - myo-Inositol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-0a59-3900000000-96084971c3e13a1e7451	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-001i-9000000000-1de17d7f53ca727e6d72	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-0zh9-9000000000-bef910214341056a78aa	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 2V, negative-QTOF	splash10-004i-0900000000-41a49af846b1636763b5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 2V, negative-QTOF	splash10-004i-0900000000-06f9ecfccf30d40ef204	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 3V, negative-QTOF	splash10-004i-0900000000-bca88f6782a8ed386223	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 4V, negative-QTOF	splash10-004i-1900000000-500ab195d69568b8678b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 5V, negative-QTOF	splash10-01ti-5900000000-a1657b54c985e2be1d19	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 6V, negative-QTOF	splash10-000i-9600000000-325cbb8dbfdeafb2b31f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 8V, negative-QTOF	splash10-000i-9200000000-9145a4766351204e723a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 9V, negative-QTOF	splash10-000i-9100000000-2bbbcfa4733b749ec768	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 10V, negative-QTOF	splash10-000i-9000000000-de0ec8731a152b612bb9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 12V, negative-QTOF	splash10-0079-9000000000-41d049d1feef94e190d4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 14V, negative-QTOF	splash10-059i-9000000000-796e728daf28d5122dee	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 15V, negative-QTOF	splash10-059i-9000000000-8643e206319f3008a8d4	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 18V, negative-QTOF	splash10-0abi-9000000000-98e61f19bc2842f2e97b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol Orbitrap 20V, negative-QTOF	splash10-0ab9-9000000000-29aa062fc4d5341167b6	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol n/a 12V, negative-QTOF	splash10-03di-1900000000-5a2897fd032a959918b3	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - myo-Inositol n/a 12V, negative-QTOF	splash10-000i-9000000000-71c4786b7034d5a0a0a9	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 10V, Positive-QTOF	splash10-001i-0900000000-5cb39f92646251665ebf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 20V, Positive-QTOF	splash10-001i-0900000000-2aeb7708f31c772e2d95	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 40V, Positive-QTOF	splash10-08gi-8900000000-74f89711a1c6891808a4	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 10V, Negative-QTOF	splash10-004i-0900000000-8b68ff47f846a8ca1ddd	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 20V, Negative-QTOF	splash10-004i-1900000000-03ef8572289795275d9c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - myo-Inositol 40V, Negative-QTOF	splash10-0570-9300000000-950a37bd331028801e9f	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Breast Milk
Cerebrospinal Fluid (CSF)
Feces
Saliva
Sweat
Urine

Tissue Locations

Basal Ganglia
Brain
Fibroblasts
Intestine
Kidney
Neuron
Placenta
Prostate
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Inositol phosphate metabolism	Not Available
Galactose Metabolism
Phosphatidylinositol Phosphate Metabolism
Inositol Phosphate Metabolism
Joubert syndrome		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	27355821	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22007635	details
Blood	Detected and Quantified	17.1 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	<55.556 uM	Adult (>18 years old)	Both	Normal	12675874	details
Blood	Detected and Quantified	24.0 +/- 7.8 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	23.0 +/- 8.0 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	30.0 (21.0-49.0) uM	Adult (>18 years old)	Both	Normal	14988808	details
Breast Milk	Detected and Quantified	865 +/- 177 uM	Adult (>18 years old)	Female	Normal	24027187	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	174.0 +/- 31.0 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	84 +/- 40 uM	Adult (>18 years old)	Both	Normal	18502700	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	158.8 +/- 46.07 uM	Adult (>18 years old)	Not Specified	Normal	15172003 15455468 16351159 2625478 2324645 8595727 14710103 10588400 10662965 3411245 7860736 9130398 9132100	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	138.3 +/- 24.4 uM	Adult (>18 years old)	Both	Normal	8595727	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	133.0 (111.0-155.0) uM	Adult (>18 years old)	Both	Normal	7710082	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25670064	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	18052033	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected and Quantified	21.78 +/- 14.28 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Sweat	Detected and Quantified	< 10 uM	Adult (60 years old)	Male	Normal	22194922	details
Sweat	Detected and Quantified	< 10 uM	Adult (40 years old)	Male	Normal	22194922	details
Sweat	Detected but not Quantified	Not Quantified	Adult	Both	Normal	26755145	details
Urine	Detected and Quantified	12.6 (5.1-15.3) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	18.8 +/- 2.9 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	21856255	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21389975	details
Urine	Detected and Quantified	490 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	25012580	details
Urine	Detected and Quantified	22.4 (7.9-36.1) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	52.8 +/- 47.7 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	40.555 +/- 25.479 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details
Urine	Detected and Quantified	6.11 +/- 6.25 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	2026685	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Schizophrenia	22007635	details
Blood	Detected and Quantified	522.222 +/- 383.333 uM	Adult (>18 years old)	Both	Uremia	12675874	details
Blood	Detected and Quantified	20.0 (23.0–24.0) uM	Adult (>18 years old)	Both	Ribose-5-phosphate isomerase deficiency	14988808	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	158.8 +/- 27.2 uM	Adult (>18 years old)	Both	Alzheimer's disease	8595727	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	158.8 +/- 27.2 uM	Not Specified	Not Specified	Alzheimer's disease	8595727	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	20.33 +/- 13.70 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Cachexia	18953024	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details
Urine	Detected and Quantified	42.109 +/- 37.05 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Ribose-5-phosphate isomerase deficiency
Huck JH, Verhoeven NM, Struys EA, Salomons GS, Jakobs C, van der Knaap MS: Ribose-5-phosphate isomerase deficiency: new inborn error in the pentose phosphate pathway associated with a slowly progressive leukoencephalopathy. Am J Hum Genet. 2004 Apr;74(4):745-51. Epub 2004 Feb 25. [PubMed:14988808 ]
Schizophrenia
Xuan J, Pan G, Qiu Y, Yang L, Su M, Liu Y, Chen J, Feng G, Fang Y, Jia W, Xing Q, He L: Metabolomic profiling to identify potential serum biomarkers for schizophrenia and risperidone action. J Proteome Res. 2011 Dec 2;10(12):5433-43. doi: 10.1021/pr2006796. Epub 2011 Nov 8. [PubMed:22007635 ]
Uremia
Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Alzheimer's disease
Shetty HU, Holloway HW, Schapiro MB: Cerebrospinal fluid and plasma distribution of myo-inositol and other polyols in Alzheimer disease. Clin Chem. 1996 Feb;42(2):298-302. [PubMed:8595727 ]
Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Cachexia
Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

608611 (Ribose-5-phosphate isomerase deficiency)
181500 (Schizophrenia)
104300 (Alzheimer's disease)
114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

DB13178

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17268

Food Biomarker Ontology

Not Available

VMH ID

INOST

MarkerDB ID

MDB00000101

Good Scents ID

Not Available

References

Synthesis Reference

Iselin, Beat M. Synthesis of inositol-5-monophosphoric acid and scyllitol monophosphoric acid. Journal of the American Chemical Society (1949), 71 3822-5.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Shetty HU, Holloway HW, Rapoport SI: Capillary gas chromatography combined with ion trap detection for quantitative profiling of polyols in cerebrospinal fluid and plasma. Anal Biochem. 1995 Jan 1;224(1):279-85. [PubMed:7710082 ]
Kusmierz J, DeGeorge JJ, Sweeney D, May C, Rapoport SI: Quantitative analysis of polyols in human plasma and cerebrospinal fluid. J Chromatogr. 1989 Dec 29;497:39-48. [PubMed:2625478 ]
Gryz EA, Galicka-Latala D, Szczudlik A, Sieradzki J: [Etiopathogenesis of diabetic neuropathy]. Przegl Lek. 2000;57(12):727-31. [PubMed:11398597 ]
Kim MO, Im JH, Choi CG, Lee MC: Proton MR spectroscopic findings in paroxysmal kinesigenic dyskinesia. Mov Disord. 1998 May;13(3):570-5. [PubMed:9613757 ]
Wuarin-Bierman L, Zahnd GR: Current aspects of research on the pathogenesis of diabetic neuropathy. Diabete Metab. 1986 Dec;12(6):319-24. [PubMed:3028879 ]
Reznek RH, Salway JG, Thomas PK: Plasma-myoinositol concentrations in uraemic neuropathy. Lancet. 1977 Mar 26;1(8013):675-6. [PubMed:66475 ]
Scully SE, Stebner FC, Yoest SM: Magnetic resonance spectroscopic findings in neuro-Behcet disease. Neurologist. 2004 Nov;10(6):323-6. [PubMed:15518598 ]
Cordoba J, Hinojosa C, Sampedro F, Alonso J, Rovira A, Quiroga S, Esteban R, Guardia J: Usefulness of magnetic resonance spectroscopy for diagnosis of hepatic encephalopathy in a patient with relapsing confusional syndrome. Dig Dis Sci. 2001 Nov;46(11):2451-5. [PubMed:11713951 ]
Chang L, Ernst T, Leonido-Yee M, Witt M, Speck O, Walot I, Miller EN: Highly active antiretroviral therapy reverses brain metabolite abnormalities in mild HIV dementia. Neurology. 1999 Sep 11;53(4):782-9. [PubMed:10489041 ]
Ashwal S, Holshouser B, Tong K, Serna T, Osterdock R, Gross M, Kido D: Proton spectroscopy detected myoinositol in children with traumatic brain injury. Pediatr Res. 2004 Oct;56(4):630-8. Epub 2004 Aug 4. [PubMed:15295080 ]
Servo C, Pitkanen E: Variation in polyol levels in cerebrospinal fluid and serum in diabetic patients. Diabetologia. 1975 Dec;11(6):575-80. [PubMed:1205026 ]
Utriainen M, Komu M, Vuorinen V, Lehikoinen P, Sonninen P, Kurki T, Utriainen T, Roivainen A, Kalimo H, Minn H: Evaluation of brain tumor metabolism with [11C]choline PET and 1H-MRS. J Neurooncol. 2003 May;62(3):329-38. [PubMed:12777086 ]
Grzelec H: [Pathogenesis and treatment of diabetic neuropathy]. Neurol Neurochir Pol. 1991 Jul-Aug;25(4):477-84. [PubMed:1666426 ]
Ernst T, Itti E, Itti L, Chang L: Changes in cerebral metabolism are detected prior to perfusion changes in early HIV-CMC: A coregistered (1)H MRS and SPECT study. J Magn Reson Imaging. 2000 Dec;12(6):859-65. [PubMed:11105023 ]
Hallman M, Saugstad OD, Porreco RP, Epstein BL, Gluck L: Role of myoinositol in regulation of surfactant phospholipids in the newborn. Early Hum Dev. 1985 Jan;10(3-4):245-54. [PubMed:3838720 ]
Chang L, Lee PL, Yiannoutsos CT, Ernst T, Marra CM, Richards T, Kolson D, Schifitto G, Jarvik JG, Miller EN, Lenkinski R, Gonzalez G, Navia BA: A multicenter in vivo proton-MRS study of HIV-associated dementia and its relationship to age. Neuroimage. 2004 Dec;23(4):1336-47. [PubMed:15589098 ]
Rysz J, Bartnicki P, Blaszczak R, Kujawski K, Cialkowska-Rysz A, Olszewski R, Markuszewski L: [Anti-inflammatory action of myoinositol in renal insufficiency]. Pol Merkur Lekarski. 2006 Feb;20(116):180-3. [PubMed:16708635 ]
Lee PL, Yiannoutsos CT, Ernst T, Chang L, Marra CM, Jarvik JG, Richards TL, Kwok EW, Kolson DL, Simpson D, Tang CY, Schifitto G, Ketonen LM, Meyerhoff DJ, Lenkinski RE, Gonzalez RG, Navia BA: A multi-center 1H MRS study of the AIDS dementia complex: validation and preliminary analysis. J Magn Reson Imaging. 2003 Jun;17(6):625-33. [PubMed:12766890 ]
Galasko GT, Bao Y, Broomfield SJ, Hooper NM, Turner AJ, Larner J: Circulating factors and insulin resistance. I. A novel myoinositol 1,2-cyclic phosphate phosphoglycan insulin antagonist from human plasma is elevated in noninsulin-dependent diabetes mellitus. J Clin Endocrinol Metab. 1995 Aug;80(8):2419-29. [PubMed:7629237 ]
Yiannoutsos CT, Ernst T, Chang L, Lee PL, Richards T, Marra CM, Meyerhoff DJ, Jarvik JG, Kolson D, Schifitto G, Ellis RJ, Swindells S, Simpson DM, Miller EN, Gonzalez RG, Navia BA: Regional patterns of brain metabolites in AIDS dementia complex. Neuroimage. 2004 Nov;23(3):928-35. [PubMed:15528093 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Alpha-galactosidase A

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: GLA
Uniprot ID:: P06280
Molecular weight:: Not Available

Reactions

Galactinol + Water → myo-Inositol + beta-D-Galactose	details

Enzyme Details

2. CDP-diacylglycerol--inositol 3-phosphatidyltransferase

General function:: Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:: Catalyzes the biosynthesis of phosphatidylinositol (PtdIns) as well as PtdIns:inositol exchange reaction. May thus act to reduce an excessive cellular PtdIns content. The exchange activity is due to the reverse reaction of PtdIns synthase and is dependent on CMP, which is tightly bound to the enzyme.
Gene Name:: CDIPT
Uniprot ID:: O14735
Molecular weight:: 23538.47

Reactions

CDP-diacylglycerol + myo-Inositol → Cytidine monophosphate + phosphatidyl-1D-myo-inositol	details
CDP-diacylglycerol + myo-Inositol → Cytidine monophosphate + 1-Phosphatidyl-D-myo-inositol	details

Enzyme Details

3. Inositol oxygenase

General function:: Involved in iron ion binding
Specific function:: Not Available
Gene Name:: MIOX
Uniprot ID:: Q9UGB7
Molecular weight:: 33009.33

Reactions

myo-Inositol + Oxygen → D-Glucuronic acid + Water	details

Enzyme Details

4. Inositol monophosphatase 1

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: Responsible for the provision of inositol required for synthesis of phosphatidylinositol and polyphosphoinositides and has been implicated as the pharmacological target for lithium action in brain. Can use myo-inositol monophosphates, myo-inositol 1,3-diphosphate, myo-inositol 1,4-diphosphate, scyllo-inositol-phosphate, glucose-1-phosphate, glucose-6-phosphate, fructose-1-phosphate, beta-glycerophosphate, and 2'-AMP as substrates.
Gene Name:: IMPA1
Uniprot ID:: P29218
Molecular weight:: 36694.375

Reactions

Myo-inositol phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 6-phosphate + Water → myo-Inositol + Phosphate	details
D-myo-Inositol 4-phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 1-phosphate + Water → myo-Inositol + Phosphate	details

Enzyme Details

5. Inositol monophosphatase 2

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: Can use myo-inositol monophosphates, scylloinositol 1,4-diphosphate, glucose-1-phosphate, beta-glycerophosphate, and 2'-AMP as substrates. Has been implicated as the pharmacological target for lithium Li(+) action in brain.
Gene Name:: IMPA2
Uniprot ID:: O14732
Molecular weight:: 31320.525

Reactions

Myo-inositol phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 6-phosphate + Water → myo-Inositol + Phosphate	details
D-myo-Inositol 4-phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 1-phosphate + Water → myo-Inositol + Phosphate	details

Enzyme Details

6. Glycerophosphodiester phosphodiesterase 1

General function:: Involved in glycerophosphodiester phosphodiesterase activity
Specific function:: Has glycerophosphoinositol phosphodiesterase activity. Has little or no activity towards glycerophosphocholine. GDE1 activity can be modulated by G-protein signaling pathways (By similarity).
Gene Name:: GDE1
Uniprot ID:: Q9NZC3
Molecular weight:: 37718.04

Reactions

Glycerophosphoinositol + Water → myo-Inositol + Glycerol 3-phosphate	details

Enzyme Details

7. Inositol monophosphatase 3

General function:: Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:: May play a role in the formation of skeletal elements derived through endochondral ossification, possibly by clearing adenosine 3',5'-bisphosphate produced by Golgi sulfotransferases during glycosaminoglycan sulfation (By similarity).
Gene Name:: IMPAD1
Uniprot ID:: Q9NX62
Molecular weight:: 38681.15

Reactions

Myo-inositol phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 6-phosphate + Water → myo-Inositol + Phosphate	details
D-myo-Inositol 4-phosphate + Water → myo-Inositol + Phosphate	details
myo-Inositol 1-phosphate + Water → myo-Inositol + Phosphate	details

Showing metabocard for myo-Inositol (HMDB0000211)

MOL for HMDB0000211 (myo-Inositol)

3D MOL for HMDB0000211 (myo-Inositol)

3D SDF for HMDB0000211 (myo-Inositol)

3D-SDF for HMDB0000211 (myo-Inositol)

PDB for HMDB0000211 (myo-Inositol)

3D PDB for HMDB0000211 (myo-Inositol)

SMILES for HMDB0000211 (myo-Inositol)

INCHI for HMDB0000211 (myo-Inositol)

Structure for HMDB0000211 (myo-Inositol)

3D Structure for HMDB0000211 (myo-Inositol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

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