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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-01 18:00:46 UTC

Update Date

2023-02-21 17:33:46 UTC

HMDB ID

HMDB0240208

Secondary Accession Numbers

None

Metabolite Identification

Common Name

neo-Inositol

Description

neo-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, including scyllo-inositol, myo-inositol (the most abundant), muco-inositol, D-chiro-inositol, L-chiro-inositol, neo-inositol, allo-inositol, epi-inositol, and cis-inositol. neo-Inositol is naturally occurring, but only in small amounts. A simple synthesis of neo-inositol has been described (PMID: 10724534 ). In humans, most inositol is synthesized in the kidneys, typically in amounts of a few grams per day.

Structure

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

HEADER    PROTEIN                                 07-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-NOV-19         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  -3.077   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   1.542   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.002   3.077   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
(1S,2R,3R,4S,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexol	ChEBI
1,2,3/4,5,6-cyclohexanehexol	ChEBI
neo-Inositol	HMDB

Chemical Formula

C₆H₁₂O₆

Average Molecular Weight

180.156

Monoisotopic Molecular Weight

180.063388106

IUPAC Name

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

Traditional Name

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

CAS Registry Number

488-54-0

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-DCLYFUHFSA-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:25492 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240208)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
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	16.08 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
AllCCS	[M-H]-	129.531	31661259
AllCCS	[M+H]+	142.25	31661259
DeepCCS	[M+H]+	144.306	30932474
DeepCCS	[M-H]-	141.911	30932474
DeepCCS	[M-2H]-	176.573	30932474
DeepCCS	[M+Na]+	150.912	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.1	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	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
neo-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
neo-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
neo-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
neo-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
neo-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
neo-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
neo-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
neo-Inositol,2TMS,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	1721.1	Semi standard non polar	33892256
neo-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
neo-Inositol,2TMS,isomer #4	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
neo-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
neo-Inositol,2TMS,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[Si](C)(C)C	1708.2	Semi standard non polar	33892256
neo-Inositol,2TMS,isomer #7	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
neo-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
neo-Inositol,2TMS,isomer #9	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
neo-Inositol,3TMS,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)[C@H]1O[Si](C)(C)C	1686.0	Semi standard non polar	33892256
neo-Inositol,3TMS,isomer #10	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
neo-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
neo-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[Si](C)(C)C)[C@H]1O	1735.6	Semi standard non polar	33892256
neo-Inositol,3TMS,isomer #4	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
neo-Inositol,3TMS,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)[C@@H]1O[Si](C)(C)C	1735.6	Semi standard non polar	33892256
neo-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
neo-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
neo-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
neo-Inositol,3TMS,isomer #9	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
neo-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
neo-Inositol,4TMS,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)[C@H]1O[Si](C)(C)C	1858.6	Semi standard non polar	33892256
neo-Inositol,4TMS,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)[C@H]1O	1804.7	Semi standard non polar	33892256
neo-Inositol,4TMS,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)[C@H]1O[Si](C)(C)C	1854.5	Semi standard non polar	33892256
neo-Inositol,4TMS,isomer #5	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[Si](C)(C)C)[C@@H]1O	1858.6	Semi standard non polar	33892256
neo-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
neo-Inositol,4TMS,isomer #7	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
neo-Inositol,4TMS,isomer #8	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[Si](C)(C)C)[C@H]1O	1858.6	Semi standard non polar	33892256
neo-Inositol,4TMS,isomer #9	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
neo-Inositol,5TMS,isomer #1	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
neo-Inositol,5TMS,isomer #2	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[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1934.2	Semi standard non polar	33892256
neo-Inositol,5TMS,isomer #3	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
neo-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
neo-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
neo-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
neo-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
neo-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
neo-Inositol,2TBDMS,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	2206.2	Semi standard non polar	33892256
neo-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
neo-Inositol,2TBDMS,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)[C@@H](O)[C@@H]1O	2206.2	Semi standard non polar	33892256
neo-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
neo-Inositol,2TBDMS,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[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
neo-Inositol,2TBDMS,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)[C@@H](O)[C@H]1O	2206.2	Semi standard non polar	33892256
neo-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
neo-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)[C@H]1O[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
neo-Inositol,3TBDMS,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)[C@H]1O[Si](C)(C)C(C)(C)C	2456.9	Semi standard non polar	33892256
neo-Inositol,3TBDMS,isomer #10	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
neo-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
neo-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[Si](C)(C)C(C)(C)C)[C@H]1O	2490.3	Semi standard non polar	33892256
neo-Inositol,3TBDMS,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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	2456.9	Semi standard non polar	33892256
neo-Inositol,3TBDMS,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)[C@@H]1O[Si](C)(C)C(C)(C)C	2490.3	Semi standard non polar	33892256
neo-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
neo-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
neo-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
neo-Inositol,3TBDMS,isomer #9	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
neo-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
neo-Inositol,4TBDMS,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)[C@H]1O[Si](C)(C)C(C)(C)C	2733.1	Semi standard non polar	33892256
neo-Inositol,4TBDMS,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)[C@H]1O	2713.4	Semi standard non polar	33892256
neo-Inositol,4TBDMS,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)[C@H]1O[Si](C)(C)C(C)(C)C	2735.3	Semi standard non polar	33892256
neo-Inositol,4TBDMS,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[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2733.1	Semi standard non polar	33892256
neo-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
neo-Inositol,4TBDMS,isomer #7	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
neo-Inositol,4TBDMS,isomer #8	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[Si](C)(C)C(C)(C)C)[C@H]1O	2733.1	Semi standard non polar	33892256
neo-Inositol,4TBDMS,isomer #9	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
neo-Inositol,5TBDMS,isomer #1	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
neo-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[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	2931.4	Semi standard non polar	33892256
neo-Inositol,5TBDMS,isomer #3	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
neo-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
Predicted GC-MS	Predicted GC-MS Spectrum - neo-Inositol 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 10V, Positive-QTOF	splash10-001i-0900000000-7c41046f5cd7ac51aeda	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 20V, Positive-QTOF	splash10-001i-0900000000-43d319e5d29dbbb36c38	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 40V, Positive-QTOF	splash10-08gl-8900000000-829257b7deb866db4ef2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 10V, Negative-QTOF	splash10-004i-0900000000-6d453252588a04df8624	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 20V, Negative-QTOF	splash10-004i-0900000000-749e1b0857cad96ba8a2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 40V, Negative-QTOF	splash10-056r-9200000000-7201474b84312a32a966	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 10V, Negative-QTOF	splash10-004i-0900000000-c98742ed2c27fed8805b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 20V, Negative-QTOF	splash10-0570-9700000000-4e8df481dc1f1c124743	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 40V, Negative-QTOF	splash10-0a4i-9000000000-ea5996664694b27554a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 10V, Positive-QTOF	splash10-001i-0900000000-a3b1806f4d2d4bc9e470	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 20V, Positive-QTOF	splash10-03e9-9500000000-40e1f34ad1ad2b894cd9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neo-Inositol 40V, Positive-QTOF	splash10-03dl-9000000000-5d72027b1e4acffd4c29	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00053543

Chemspider ID

10199749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neo-Inositol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

25492

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)

Not Available

General References

Hudlicky T, Restrepo-Sanchez N, Kary PD, Jaramillo-Gomez LM: A short, stereoselective synthesis of neo-inositol. Carbohydr Res. 2000 Feb 25;324(3):200-3. [PubMed:10724534 ]

Showing metabocard for neo-Inositol (HMDB0240208)

MOL for HMDB0240208 (neo-Inositol)

3D MOL for HMDB0240208 (neo-Inositol)

3D SDF for HMDB0240208 (neo-Inositol)

3D-SDF for HMDB0240208 (neo-Inositol)

PDB for HMDB0240208 (neo-Inositol)

3D PDB for HMDB0240208 (neo-Inositol)

SMILES for HMDB0240208 (neo-Inositol)

INCHI for HMDB0240208 (neo-Inositol)

Structure for HMDB0240208 (neo-Inositol)

3D Structure for HMDB0240208 (neo-Inositol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra