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Showing metabocard for Levoinositol (HMDB0034220)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:01:21 UTC
Update Date2023-02-21 17:24:02 UTC
HMDB IDHMDB0034220
Secondary Accession Numbers
  • HMDB34220
Metabolite Identification
Common NameLevoinositol
DescriptionLevoinositol (also known as 1L-chiro-Inositol or L-chiro-inositol, abbreviated LCI) 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. In humans, most inositol is synthesized in the kidneys, typically in amounts of a few grams per day. Levoinositol is found in dandelion and is widely distributed in higher plants predominantly as its monomethyl ether. Inositol is a cyclic polyalcohol that plays an important role as a second messenger in a cell, in the form of inositol phosphates. It is found in many foods, particularly in cereals with high bran content. It is an isomer of glucose that has traditionally been considered to be a B vitamin although it has an uncertain status as a vitamin and a deficiency syndrome has not been identified in man. (From Martindale, The Extra Pharmacopoeia, 30th ed., p1379) Inositol phospholipids are important in signal transduction.
Structure
Data?1677000242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034220 (Levoinositol)

      
  Mrv1652310311723502D          

 12 12  0  0  1  0            999 V2000
    2.3011   -4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011   -1.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  1  0  0  0
 12  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0034220 (Levoinositol)

HMDB0034220
     RDKit          3D
Levoinositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0328   -1.3135    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.3424    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1055   -0.8104   -0.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -0.9591   -1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.6170    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5823    0.6243    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.5231   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0871    1.8036   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.9380    0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1605    1.7402    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.4475   -0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202   -0.8996    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.7948    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -2.3711   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.4016   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.2659   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.9857   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.3665    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    2.4932    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.0470   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.8561    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    1.6637    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.4616   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.5908    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

3D SDF for HMDB0034220 (Levoinositol)

      
  Mrv1652310311723502D          

 12 12  0  0  1  0            999 V2000
    2.3011   -4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011   -1.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  1  0  0  0
 12  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034220

> <DATABASE_NAME>
hmdb

> <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+/m1/s1

> <INCHI_KEY>
CDAISMWEOUEBRE-SHFUYGGZSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.947646591260623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.77499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-chiro-inositol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034220 (Levoinositol)

HMDB0034220
     RDKit          3D
Levoinositol
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0328   -1.3135    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.3424    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1055   -0.8104   -0.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -0.9591   -1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.6170    0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5823    0.6243    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.5231   -0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0871    1.8036   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.9380    0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1605    1.7402    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.4475   -0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5202   -0.8996    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.7948    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -2.3711   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -1.4016   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -1.2659   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.9857   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.3665    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    2.4932    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.0470   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.8561    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    1.6637    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.4616   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -1.5908    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
Download

PDB for HMDB0034220 (Levoinositol)

HEADER    PROTEIN                                 31-OCT-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-17         0                                  
HETATM    1  O   UNK     0       4.295  -8.033   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.628  -6.493   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.981  -6.506   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.981  -3.401   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.628  -3.413   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.295  -1.873   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.295  -6.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.965  -5.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.632  -5.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.632  -4.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.965  -4.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.295  -3.413   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1    8    9                                                  
CONECT    8    2    7   11                                                  
CONECT    9    3    7   10                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    8   12                                                  
CONECT   12    6   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0034220 (Levoinositol)

COMPND    HMDB0034220
HETATM    1  O1  UNL     1       0.033  -1.313   1.618  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.156  -1.342   0.239  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.106  -0.810  -0.391  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.028  -0.959  -1.773  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.356   0.617   0.005  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.582   0.624   1.391  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.187   1.523  -0.254  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.087   1.804  -1.601  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.064   0.938   0.337  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.161   1.740   0.052  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.296  -0.448  -0.221  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.520  -0.900   0.245  1.00  0.00           O  
HETATM   13  H1  UNL     1      -0.800  -1.795   1.857  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.308  -2.371  -0.164  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.985  -1.402  -0.058  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.890  -1.266  -2.168  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.246   0.986  -0.556  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.520   0.366   1.513  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.412   2.493   0.260  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.194   1.047  -2.158  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.912   0.856   1.427  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.826   1.664   0.771  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.290  -0.462  -1.324  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.438  -1.591   0.953  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   11   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for HMDB0034220 (Levoinositol)

O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0034220 (Levoinositol)

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(-)-InositolChEBI
(1R,2R,3R,4R,5S,6S)-Cyclohexane-1,2,3,4,5,6-hexolChEBI
1,2,4/3,5,6-cyclohexanehexolChEBI
L-InositolChEBI
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
Traditional NameL-chiro-inositol
CAS Registry Number551-72-4
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+/m1/s1
InChI KeyCDAISMWEOUEBRE-SHFUYGGZSA-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Sugar alcohol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point246 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility485 g/LALOGPS
logP-2.6ALOGPS
logP-3.8ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.90930932474
DeepCCS[M-H]-141.51430932474
DeepCCS[M-2H]-176.11830932474
DeepCCS[M+Na]+150.49530932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-131.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.04 minutes32390414
Predicted by Siyang on May 30, 202210.3057 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid364.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid651.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid354.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid18.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid97.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid223.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)703.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid613.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid843.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate766.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA463.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water367.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LevoinositolO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O3553.7Standard polar33892256
LevoinositolO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O2007.7Standard non polar33892256
LevoinositolO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1920.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Levoinositol,1TMS,isomer #1C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1743.3Semi standard non polar33892256
Levoinositol,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O1743.3Semi standard non polar33892256
Levoinositol,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O1743.3Semi standard non polar33892256
Levoinositol,2TMS,isomer #1C[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)C1708.2Semi standard non polar33892256
Levoinositol,2TMS,isomer #2C[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]1O1721.1Semi standard non polar33892256
Levoinositol,2TMS,isomer #3C[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]1O1735.0Semi standard non polar33892256
Levoinositol,2TMS,isomer #4C[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]1O1721.1Semi standard non polar33892256
Levoinositol,2TMS,isomer #5C[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)C1708.2Semi standard non polar33892256
Levoinositol,2TMS,isomer #6C[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]1O1708.2Semi standard non polar33892256
Levoinositol,2TMS,isomer #7C[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]1O1735.0Semi standard non polar33892256
Levoinositol,2TMS,isomer #8C[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]1O1721.1Semi standard non polar33892256
Levoinositol,2TMS,isomer #9C[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]1O1708.2Semi standard non polar33892256
Levoinositol,3TMS,isomer #1C[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)C1686.0Semi standard non polar33892256
Levoinositol,3TMS,isomer #10C[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)C1735.6Semi standard non polar33892256
Levoinositol,3TMS,isomer #2C[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]1O1735.6Semi standard non polar33892256
Levoinositol,3TMS,isomer #3C[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]1O1735.6Semi standard non polar33892256
Levoinositol,3TMS,isomer #4C[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]1O1686.0Semi standard non polar33892256
Levoinositol,3TMS,isomer #5C[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]1O1780.1Semi standard non polar33892256
Levoinositol,3TMS,isomer #6C[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]1O1735.6Semi standard non polar33892256
Levoinositol,3TMS,isomer #7C[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]1O1735.6Semi standard non polar33892256
Levoinositol,3TMS,isomer #8C[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)C1686.0Semi standard non polar33892256
Levoinositol,3TMS,isomer #9C[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]1O1735.6Semi standard non polar33892256
Levoinositol,4TMS,isomer #1C[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)C1804.7Semi standard non polar33892256
Levoinositol,4TMS,isomer #2C[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]1O1858.6Semi standard non polar33892256
Levoinositol,4TMS,isomer #3C[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)C1804.7Semi standard non polar33892256
Levoinositol,4TMS,isomer #4C[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]1O1858.6Semi standard non polar33892256
Levoinositol,4TMS,isomer #5C[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)C1854.5Semi standard non polar33892256
Levoinositol,4TMS,isomer #6C[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)C1804.7Semi standard non polar33892256
Levoinositol,4TMS,isomer #7C[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]1O1858.6Semi standard non polar33892256
Levoinositol,4TMS,isomer #8C[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)C1804.7Semi standard non polar33892256
Levoinositol,4TMS,isomer #9C[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)C1854.5Semi standard non polar33892256
Levoinositol,5TMS,isomer #1C[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)C1934.2Semi standard non polar33892256
Levoinositol,5TMS,isomer #2C[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)C1934.2Semi standard non polar33892256
Levoinositol,5TMS,isomer #3C[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)C1934.2Semi standard non polar33892256
Levoinositol,6TMS,isomer #1C[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)C2009.2Semi standard non polar33892256
Levoinositol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O2020.4Semi standard non polar33892256
Levoinositol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O2020.4Semi standard non polar33892256
Levoinositol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O2020.4Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #1CC(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)C2193.7Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #2CC(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]1O2206.2Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #3CC(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]1O2236.9Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #4CC(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]1O2206.2Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #5CC(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)C2193.7Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #6CC(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]1O2193.7Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #7CC(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]1O2236.9Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #8CC(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]1O2206.2Semi standard non polar33892256
Levoinositol,2TBDMS,isomer #9CC(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]1O2193.7Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #1CC(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)C2456.9Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #10CC(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)C2490.3Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #2CC(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]1O2490.3Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #3CC(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]1O2490.3Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #4CC(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]1O2456.9Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #5CC(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]1O2511.9Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #6CC(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]1O2490.3Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #7CC(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]1O2490.3Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #8CC(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)C2456.9Semi standard non polar33892256
Levoinositol,3TBDMS,isomer #9CC(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]1O2490.3Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #1CC(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)C2713.4Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #2CC(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]1O2733.1Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #3CC(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)C2713.4Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #4CC(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]1O2733.1Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #5CC(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)C2735.3Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #6CC(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)C2713.4Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #7CC(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]1O2733.1Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #8CC(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)C2713.4Semi standard non polar33892256
Levoinositol,4TBDMS,isomer #9CC(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)C2735.3Semi standard non polar33892256
Levoinositol,5TBDMS,isomer #1CC(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)C2931.4Semi standard non polar33892256
Levoinositol,5TBDMS,isomer #2CC(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)C2931.4Semi standard non polar33892256
Levoinositol,5TBDMS,isomer #3CC(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)C2931.4Semi standard non polar33892256
Levoinositol,6TBDMS,isomer #1CC(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)C3172.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Levoinositol GC-MS (Non-derivatized)splash10-014i-0359000000-cec32f7b73a366b3f0672014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Levoinositol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9700000000-6cc8567e1b238f96f9262017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Levoinositol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 10V, Positive-QTOFsplash10-001i-0900000000-5cb39f92646251665ebf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 20V, Positive-QTOFsplash10-001i-0900000000-2aeb7708f31c772e2d952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 40V, Positive-QTOFsplash10-08gi-8900000000-74f89711a1c6891808a42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 10V, Negative-QTOFsplash10-004i-0900000000-8b68ff47f846a8ca1ddd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 20V, Negative-QTOFsplash10-004i-1900000000-03ef8572289795275d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 40V, Negative-QTOFsplash10-0570-9300000000-950a37bd331028801e9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 10V, Negative-QTOFsplash10-004i-0900000000-c98742ed2c27fed8805b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 20V, Negative-QTOFsplash10-0570-9700000000-4e8df481dc1f1c1247432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 40V, Negative-QTOFsplash10-0a4i-9000000000-ea5996664694b27554a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 10V, Positive-QTOFsplash10-001i-0900000000-a3b1806f4d2d4bc9e4702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 20V, Positive-QTOFsplash10-03e9-9500000000-40e1f34ad1ad2b894cd92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Levoinositol 40V, Positive-QTOFsplash10-03dl-9000000000-5d72027b1e4acffd4c292021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Colorectal cancer
  1. 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001138
KNApSAcK IDNot Available
Chemspider ID10199754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27374
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Dai X, Zhang L, Hong T: Host cellular signaling induced by influenza virus. Sci China Life Sci. 2011 Jan;54(1):68-74. doi: 10.1007/s11427-010-4116-z. Epub 2011 Jan 21. [PubMed:21253874 ]
  2. Cadman ED, Naugles DD, Lee CM: cAMP is not involved in interleukin-1-induced interleukin-6 release from human astrocytoma cells. Neurosci Lett. 1994 Sep 12;178(2):251-4. [PubMed:7529912 ]
  3. Chen G, Kirby M, Zeng W, Young NS, Maciejewski JP: Superior growth of glycophosphatidy linositol-anchored protein-deficient progenitor cells in vitro is due to the higher apoptotic rate of progenitors with normal phenotype in vivo. Exp Hematol. 2002 Jul;30(7):774-82. [PubMed:12135676 ]
  4. Kim CH, Park YS, Chung KN, Elwood PC: Sorting of the human folate receptor in MDCK cells. J Biochem Mol Biol. 2004 May 31;37(3):362-9. [PubMed:15469720 ]
  5. Butlen D, Bernard C, Ammar A, Ferrary E: Purine and pyrimidine nucleotide-sensitive phosphoinositidase C in ampulla from frog semicircular canal. Am J Physiol. 1997 Jan;272(1 Pt 2):R51-8. [PubMed:9038990 ]
  6. Pak Y, Huang LC, Lilley KJ, Larner J: In vivo conversion of [3H]myoinositol to [3H]chiroinositol in rat tissues. J Biol Chem. 1992 Aug 25;267(24):16904-10. [PubMed:1387397 ]
  7. Matsumoto T, Kawanobe Y, Morita K, Ogata E: Effect of 1,25-dihydroxyvitamin D3 on phospholipid metabolism in a clonal osteoblast-like rat osteogenic sarcoma cell line. J Biol Chem. 1985 Nov 5;260(25):13704-9. [PubMed:2997179 ]
  8. Takeuchi K, Shibamoto S, Nagamine K, Shigemori I, Omura S, Kitamura N, Ito F: Signaling pathways leading to transcription and translation cooperatively regulate the transient increase in expression of c-Fos protein. J Biol Chem. 2001 Jul 13;276(28):26077-83. Epub 2001 May 14. [PubMed:11352916 ]
  9. Bates SH, Jones RB, Bailey CJ: Insulin-like effect of pinitol. Br J Pharmacol. 2000 Aug;130(8):1944-8. [PubMed:10952686 ]
  10. Warita H, Manabe Y, Murakami T, Shiro Y, Nagano I, Abe K: Early decrease of survival signal-related proteins in spinal motor neurons of presymptomatic transgenic mice with a mutant SOD1 gene. Apoptosis. 2001 Oct;6(5):345-52. [PubMed:11483858 ]
  11. Pampillo M, Camuso N, Taylor JE, Szereszewski JM, Ahow MR, Zajac M, Millar RP, Bhattacharya M, Babwah AV: Regulation of GPR54 signaling by GRK2 and {beta}-arrestin. Mol Endocrinol. 2009 Dec;23(12):2060-74. doi: 10.1210/me.2009-0013. Epub 2009 Oct 21. [PubMed:19846537 ]
  12. Anzai-Takeda Y, Takeda Y, Sendo F, Araki Y: Inhibition of cell spreading in CHO cells transfected with cDNA of a glycosylphosphatidyl inositol-anchored protein, GPI-80. Immunobiology. 2005;210(1):1-10. [PubMed:16076029 ]
  13. Pak Y, Larner J: Identification and characterization of chiroinositol-containing phospholipids from bovine liver. Biochem Biophys Res Commun. 1992 Apr 30;184(2):1042-7. [PubMed:1575723 ]
  14. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .