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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:25:24 UTC

Update Date

2023-02-21 17:31:00 UTC

HMDB ID

HMDB0062564

Secondary Accession Numbers

HMDB62564

Metabolite Identification

Common Name

1D-5-O-Methyl-chiro-inositol

Description

1D-5-O-methyl-chiro-inositol, also known as matezitol or sennitol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. A cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. 1D-5-O-methyl-chiro-inositol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652305061921522D          

 13 13  0  0  0  0            999 V2000
   -0.0625    1.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0625    2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    1.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4914    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0625   -0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4914    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    1.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3664    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3664    0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 11  1  0  0  0  0
 11  9  1  0  0  0  0
  1  2  1  1  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  6  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062564

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-NYLBLOMBSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.153805054234528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1D-5-O-methyl-chiro-inositol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.117   3.582   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.117   5.122   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.450   2.812   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.784   3.582   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.117   0.502   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.117  -1.038   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.450   1.272   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.784   0.502   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.217   2.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.551   3.582   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.217   1.272   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.551   0.502   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.551  -1.038   0.000  0.00  0.00           C+0
CONECT    1    3    9    2                                                  
CONECT    2    1                                                            
CONECT    3    1    7    4                                                  
CONECT    4    3                                                            
CONECT    5    7   11    6                                                  
CONECT    6    5                                                            
CONECT    7    3    5    8                                                  
CONECT    8    7                                                            
CONECT    9    1   11   10                                                  
CONECT   10    9                                                            
CONECT   11    5    9   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0062564
HETATM    1  C1  UNL     1       3.201   0.239  -0.309  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.954   0.316  -0.929  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.976  -0.035  -0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.000   1.110   0.236  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.599   2.268  -0.271  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.287   0.913  -0.542  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.046   2.075  -0.344  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.060  -0.292  -0.072  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.027   0.065   0.845  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.034  -1.258   0.520  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.533  -2.522   0.682  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.147  -1.217  -0.458  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.833  -2.400  -0.498  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.221   0.946   0.570  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.409  -0.761   0.118  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.015   0.531  -1.019  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.415  -0.291   0.965  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.195   1.248   1.315  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.759   2.943   0.432  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.016   0.871  -1.612  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.441   2.829  -0.545  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.537  -0.741  -0.975  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.871   0.276   0.337  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.746  -0.824   1.500  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.137  -2.911   1.519  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.228  -1.007  -1.495  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.630  -2.371   0.056  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1S,2R,3R,4R,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentol	ChEBI
1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol	ChEBI
1D-2-O-Methyl-chiro-inositol	ChEBI
Matezitol	ChEBI
Sennitol	ChEBI
2-O-Methyl-chiro-inositol	HMDB
2-O-Methylchiroinositol	HMDB
1D-5-O-Methyl-chiro-inositol	HMDB
2-O-Methyl-D-chiro-inositol	HMDB
Caesalpinitol	HMDB
D-Quebrachitol	HMDB

Chemical Formula

C₇H₁₄O₆

Average Molecular Weight

194.183

Monoisotopic Molecular Weight

194.079038171

IUPAC Name

(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

Traditional Name

1D-5-O-methyl-chiro-inositol

CAS Registry Number

3564-07-6

SMILES

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

InChI Identifier

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1

InChI Key

DSCFFEYYQKSRSV-NYLBLOMBSA-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
Cyclitol or derivatives
Cyclic alcohol
Polyol
Ether
Dialkyl ether
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclitol ether (CHEBI:18173 )

Ontology

Not Available

Not Available

Not Available

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	544 g/l	ALOGPS
LogP	-2.67	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.7	ALOGPS
logP	-3.1	ChemAxon
logS	0.45	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.53 m³·mol⁻¹	ChemAxon
Polarizability	18.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	149.999	30932474
DeepCCS	[M-H]-	147.604	30932474
DeepCCS	[M-2H]-	182.375	30932474
DeepCCS	[M+Na]+	156.751	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	137.1	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1D-5-O-Methyl-chiro-inositol	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	3452.0	Standard polar	33892256
1D-5-O-Methyl-chiro-inositol	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2055.4	Standard non polar	33892256
1D-5-O-Methyl-chiro-inositol	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	1792.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1D-5-O-Methyl-chiro-inositol,1TMS,isomer #1	CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1573.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TMS,isomer #2	CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1582.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TMS,isomer #3	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	1585.9	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TMS,isomer #4	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	1582.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TMS,isomer #5	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	1573.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #1	CO[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	1650.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #10	CO[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	1645.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #2	CO[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	1664.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #3	CO[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	1671.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #4	CO[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	1645.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #5	CO[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	1664.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #6	CO[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	1688.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #7	CO[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	1663.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #8	CO[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	1663.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TMS,isomer #9	CO[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	1671.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #1	CO[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	1713.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #10	CO[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	1715.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #2	CO[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	1770.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #3	CO[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	1713.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #4	CO[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	1755.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #5	CO[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	1764.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #6	CO[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	1715.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #7	CO[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	1755.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #8	CO[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	1764.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TMS,isomer #9	CO[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	1751.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TMS,isomer #1	CO[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	1835.9	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TMS,isomer #2	CO[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	1843.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TMS,isomer #3	CO[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	1843.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TMS,isomer #4	CO[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	1841.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TMS,isomer #5	CO[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	1841.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,5TMS,isomer #1	CO[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	1927.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TBDMS,isomer #1	CO[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	1836.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TBDMS,isomer #2	CO[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	1852.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TBDMS,isomer #3	CO[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	1863.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TBDMS,isomer #4	CO[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	1852.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,1TBDMS,isomer #5	CO[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	1836.1	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #1	CO[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	2133.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #10	CO[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	2128.4	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #2	CO[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	2162.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #3	CO[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	2158.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #4	CO[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	2128.4	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #5	CO[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	2162.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #6	CO[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	2157.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #7	CO[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	2151.0	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #8	CO[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	2151.0	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,2TBDMS,isomer #9	CO[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	2158.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #1	CO[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	2406.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #10	CO[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	2400.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #2	CO[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	2430.4	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #3	CO[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	2406.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #4	CO[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	2426.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #5	CO[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	2433.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #6	CO[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	2400.5	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #7	CO[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	2426.3	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #8	CO[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	2433.7	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,3TBDMS,isomer #9	CO[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	2426.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TBDMS,isomer #1	CO[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	2635.2	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TBDMS,isomer #2	CO[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	2644.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TBDMS,isomer #3	CO[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	2644.8	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TBDMS,isomer #4	CO[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	2639.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,4TBDMS,isomer #5	CO[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	2639.6	Semi standard non polar	33892256
1D-5-O-Methyl-chiro-inositol,5TBDMS,isomer #1	CO[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	2880.9	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 - 1D-5-O-Methyl-chiro-inositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1D-5-O-Methyl-chiro-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 - 1D-5-O-Methyl-chiro-inositol 10V, Negative-QTOF	splash10-0006-1900000000-dfb1192d6d428bf6c900	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1D-5-O-Methyl-chiro-inositol 20V, Negative-QTOF	splash10-052f-9700000000-9adb95852c0c7a246d64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1D-5-O-Methyl-chiro-inositol 40V, Negative-QTOF	splash10-0ab9-9000000000-642c074f310761984511	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1D-5-O-Methyl-chiro-inositol 10V, Positive-QTOF	splash10-0002-0900000000-b2d0614c4acc67892c33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1D-5-O-Methyl-chiro-inositol 20V, Positive-QTOF	splash10-0002-1900000000-a87d8e09ecc6861cfb0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1D-5-O-Methyl-chiro-inositol 40V, Positive-QTOF	splash10-000g-9000000000-9a20e62be6b376adb20f	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

C00001168

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18173

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

Not Available

Showing metabocard for 1D-5-O-Methyl-chiro-inositol (HMDB0062564)

MOL for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

3D MOL for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

3D SDF for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

3D-SDF for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

PDB for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

3D PDB for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

SMILES for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

INCHI for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

Structure for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

3D Structure for HMDB0062564 (1D-5-O-Methyl-chiro-inositol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra