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Showing metabocard for D-Pinitol (HMDB0034219)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:01:18 UTC
Update Date2023-02-21 17:24:01 UTC
HMDB IDHMDB0034219
Secondary Accession Numbers
  • HMDB34219
Metabolite Identification
Common NameD-Pinitol
DescriptionD-Pinitol, also known as pinit, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. D-Pinitol is found, on average, in the highest concentration within a few different foods, such as carobs (Ceratonia siliqua), soy beans (Glycine max), and common peas (Pisum sativum). D-Pinitol has also been detected, but not quantified in, ginkgo nuts (Ginkgo biloba). This could make D-pinitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-Pinitol.
Structure
Data?1677000241
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034219 (D-Pinitol)


  Mrv0541 02241215042D          

 13 13  0  0  0  0            999 V2000
   -4.0992   -4.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -4.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3367   -5.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -6.2022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0992   -6.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6867   -5.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6867   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034219 (D-Pinitol)

HMDB0034219
     RDKit          3D
D-Pinitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2934    0.3913   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.0750   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.0795    0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3833   -1.2932   -0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2857   -1.7564    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.2013   -0.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6046   -2.4108   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.3047    0.2337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0778   -0.0692   -0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.0112    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0541    2.0925    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.1629   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6686    2.3860   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.4126    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.4028   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.3593    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.3453    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.0279   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -2.6491    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.7791   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -3.1033   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.8929    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.2580   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.0699    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.1278    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.1520   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.8804   -0.9692 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  4 18  1  6
  5 19  1  0
  6 20  1  6
  7 21  1  0
  8 22  1  1
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  6
 13 27  1  0
M  END
Download

3D SDF for HMDB0034219 (D-Pinitol)


  Mrv0541 02241215042D          

 13 13  0  0  0  0            999 V2000
   -4.0992   -4.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -4.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3367   -5.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -6.2022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0992   -6.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6867   -5.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6867   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034219

> <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+/m0/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-KLJZZCKASA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.989200961119348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,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>
pinit

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034219 (D-Pinitol)

HMDB0034219
     RDKit          3D
D-Pinitol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2934    0.3913   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.0750   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.0795    0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3833   -1.2932   -0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2857   -1.7564    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721   -1.2013   -0.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6046   -2.4108   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -0.3047    0.2337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0778   -0.0692   -0.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.0112    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0541    2.0925    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.1629   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6686    2.3860   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.4126    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    0.4028   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.3593    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.3453    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.0279   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -2.6491    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.7791   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -3.1033   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.8929    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    0.2580   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.0699    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    2.1278    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.1520   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.8804   -0.9692 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  4 18  1  6
  5 19  1  0
  6 20  1  6
  7 21  1  0
  8 22  1  1
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  6
 13 27  1  0
M  END
Download

PDB for HMDB0034219 (D-Pinitol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.652  -8.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.192  -8.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.962 -10.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.192 -11.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.652 -11.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.882 -10.244   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.882  -7.576   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.342 -10.244   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.882 -12.911   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.962 -12.911   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -11.502 -10.244   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -9.962  -7.576   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.272 -11.577   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3   13                                                       
CONECT   12    2                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0034219 (D-Pinitol)

COMPND    HMDB0034219
HETATM    1  C1  UNL     1       3.293   0.391  -0.043  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.138   0.075  -0.764  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.007   0.079   0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.383  -1.293  -0.006  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.286  -1.756   1.299  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.972  -1.201  -0.648  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.605  -2.411  -0.786  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.831  -0.305   0.234  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.078  -0.069  -0.316  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.185   1.011   0.524  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.054   2.092   0.326  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.027   1.163  -0.366  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.669   2.386  -0.115  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.172   1.413   0.397  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.152   0.403  -0.739  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.454  -0.359   0.779  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.345   0.345   1.071  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.027  -2.028  -0.559  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.088  -2.649   1.375  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.848  -0.779  -1.671  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.354  -3.103  -0.159  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.008  -0.893   1.175  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.963   0.258  -1.231  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.834   1.070   1.575  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.750   2.128   1.009  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.241   1.152  -1.422  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.858   2.880  -0.969  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
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SMILES for HMDB0034219 (D-Pinitol)

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

INCHI for HMDB0034219 (D-Pinitol)

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+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-PinitolChEBI
(1R,2S,3R,4S,5S,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentolChEBI
1D-3-O-Methyl-chiro-inositolChEBI
5D-5-O-Methyl-chiro-inositolChEBI
D-(+)-PinitolChEBI
PinitChEBI
3-O-Methyl-D-chiro-inositolHMDB
4-O-Methyl-D-chiro-inositolHMDB
CathartomannitolHMDB
MatezitolHMDB
PinitolHMDB
SennitolHMDB
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Namepinit
CAS Registry Number10284-63-6
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+/m0/s1
InChI KeyDSCFFEYYQKSRSV-KLJZZCKASA-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
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185 - 186 °CNot Available
Boiling Point317.00 to 318.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-2.119 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility544 g/LALOGPS
logP-2.7ALOGPS
logP-3.1ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability17.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.27731661259
DarkChem[M-H]-142.20131661259
DeepCCS[M+H]+148.79230932474
DeepCCS[M-H]-146.39730932474
DeepCCS[M-2H]-181.16830932474
DeepCCS[M+Na]+155.54130932474
AllCCS[M+H]+145.932859911
AllCCS[M+H-H2O]+142.032859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-137.132859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-PinitolCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O3452.0Standard polar33892256
D-PinitolCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O2055.4Standard non polar33892256
D-PinitolCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1792.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Pinitol,1TMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1573.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1573.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #2CO[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O1582.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #2CO[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O1582.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #3CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1585.9Semi standard non polar33892256
D-Pinitol,1TMS,isomer #3CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1585.9Semi standard non polar33892256
D-Pinitol,1TMS,isomer #4CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O1582.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #4CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O1582.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #5CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1573.5Semi standard non polar33892256
D-Pinitol,1TMS,isomer #5CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1573.5Semi standard non polar33892256
D-Pinitol,2TMS,isomer #1CO[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]1O1645.7Semi standard non polar33892256
D-Pinitol,2TMS,isomer #1CO[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]1O1645.7Semi standard non polar33892256
D-Pinitol,2TMS,isomer #10CO[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]1O1645.7Semi standard non polar33892256
D-Pinitol,2TMS,isomer #10CO[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]1O1645.7Semi standard non polar33892256
D-Pinitol,2TMS,isomer #2CO[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]1O1671.5Semi standard non polar33892256
D-Pinitol,2TMS,isomer #2CO[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]1O1671.5Semi standard non polar33892256
D-Pinitol,2TMS,isomer #3CO[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)C1664.2Semi standard non polar33892256
D-Pinitol,2TMS,isomer #3CO[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)C1664.2Semi standard non polar33892256
D-Pinitol,2TMS,isomer #4CO[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)C1650.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #4CO[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)C1650.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #5CO[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]1O1663.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #5CO[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]1O1663.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #6CO[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]1O1688.6Semi standard non polar33892256
D-Pinitol,2TMS,isomer #6CO[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]1O1688.6Semi standard non polar33892256
D-Pinitol,2TMS,isomer #7CO[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)C1664.2Semi standard non polar33892256
D-Pinitol,2TMS,isomer #7CO[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)C1664.2Semi standard non polar33892256
D-Pinitol,2TMS,isomer #8CO[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]1O1663.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #8CO[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]1O1663.3Semi standard non polar33892256
D-Pinitol,2TMS,isomer #9CO[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)C1671.5Semi standard non polar33892256
D-Pinitol,2TMS,isomer #9CO[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)C1671.5Semi standard non polar33892256
D-Pinitol,3TMS,isomer #1CO[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]1O1715.3Semi standard non polar33892256
D-Pinitol,3TMS,isomer #1CO[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]1O1715.3Semi standard non polar33892256
D-Pinitol,3TMS,isomer #10CO[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]1O1715.3Semi standard non polar33892256
D-Pinitol,3TMS,isomer #10CO[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]1O1715.3Semi standard non polar33892256
D-Pinitol,3TMS,isomer #2CO[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)C1755.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #2CO[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)C1755.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #3CO[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)C1713.8Semi standard non polar33892256
D-Pinitol,3TMS,isomer #3CO[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)C1713.8Semi standard non polar33892256
D-Pinitol,3TMS,isomer #4CO[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]1O1764.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #4CO[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]1O1764.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #5CO[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)C1770.2Semi standard non polar33892256
D-Pinitol,3TMS,isomer #5CO[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)C1770.2Semi standard non polar33892256
D-Pinitol,3TMS,isomer #6CO[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)C1713.8Semi standard non polar33892256
D-Pinitol,3TMS,isomer #6CO[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)C1713.8Semi standard non polar33892256
D-Pinitol,3TMS,isomer #7CO[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)C1764.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #7CO[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)C1764.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #8CO[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]1O1751.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #8CO[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]1O1751.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #9CO[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]1O1755.1Semi standard non polar33892256
D-Pinitol,3TMS,isomer #9CO[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]1O1755.1Semi standard non polar33892256
D-Pinitol,4TMS,isomer #1CO[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)C1841.6Semi standard non polar33892256
D-Pinitol,4TMS,isomer #1CO[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)C1841.6Semi standard non polar33892256
D-Pinitol,4TMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
D-Pinitol,4TMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
D-Pinitol,4TMS,isomer #3CO[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)C1835.9Semi standard non polar33892256
D-Pinitol,4TMS,isomer #3CO[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)C1835.9Semi standard non polar33892256
D-Pinitol,4TMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
D-Pinitol,4TMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C1843.2Semi standard non polar33892256
D-Pinitol,4TMS,isomer #5CO[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]1O1841.6Semi standard non polar33892256
D-Pinitol,4TMS,isomer #5CO[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]1O1841.6Semi standard non polar33892256
D-Pinitol,5TMS,isomer #1CO[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)C1927.3Semi standard non polar33892256
D-Pinitol,5TMS,isomer #1CO[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)C1927.3Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1836.1Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #1CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O1836.1Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #2CO[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O1852.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #2CO[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1O1852.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #3CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O1863.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #3CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O1863.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #4CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O1852.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #4CO[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H]1O1852.7Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #5CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1836.1Semi standard non polar33892256
D-Pinitol,1TBDMS,isomer #5CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1836.1Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #1CO[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]1O2128.4Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #1CO[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]1O2128.4Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #10CO[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]1O2128.4Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #10CO[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]1O2128.4Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #2CO[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]1O2158.5Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #2CO[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]1O2158.5Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #3CO[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)C2162.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #3CO[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)C2162.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #4CO[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)C2133.3Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #4CO[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)C2133.3Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #5CO[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]1O2151.0Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #5CO[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]1O2151.0Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #6CO[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]1O2157.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #6CO[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]1O2157.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #7CO[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)C2162.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #7CO[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)C2162.8Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #8CO[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]1O2151.0Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #8CO[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]1O2151.0Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #9CO[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)C2158.5Semi standard non polar33892256
D-Pinitol,2TBDMS,isomer #9CO[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)C2158.5Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #1CO[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]1O2400.5Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #1CO[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]1O2400.5Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #10CO[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]1O2400.5Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #10CO[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]1O2400.5Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #2CO[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)C2426.3Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #2CO[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)C2426.3Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #3CO[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)C2406.2Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #3CO[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)C2406.2Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #4CO[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]1O2433.7Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #4CO[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]1O2433.7Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #5CO[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)C2430.4Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #5CO[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)C2430.4Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #6CO[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)C2406.2Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #6CO[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)C2406.2Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #7CO[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)C2433.7Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #7CO[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)C2433.7Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #8CO[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]1O2426.6Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #8CO[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]1O2426.6Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #9CO[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]1O2426.3Semi standard non polar33892256
D-Pinitol,3TBDMS,isomer #9CO[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]1O2426.3Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #1CO[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)C2639.6Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #1CO[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)C2639.6Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #2CO[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #3CO[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)C2635.2Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #3CO[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)C2635.2Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #4CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2644.8Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #5CO[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]1O2639.6Semi standard non polar33892256
D-Pinitol,4TBDMS,isomer #5CO[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]1O2639.6Semi standard non polar33892256
D-Pinitol,5TBDMS,isomer #1CO[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)C2880.9Semi standard non polar33892256
D-Pinitol,5TBDMS,isomer #1CO[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)C2880.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Pinitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h7i-4900000000-a49a1a34000c6d029ba22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pinitol GC-MS (5 TMS) - 70eV, Positivesplash10-009m-7131590000-80d056ae2a5ea151f2522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pinitol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Pinitol 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 - D-Pinitol 10V, Positive-QTOFsplash10-0002-0900000000-bb4d2ecdce0dc04b10af2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 20V, Positive-QTOFsplash10-0002-0900000000-49945a3e6e17b3711a452016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 40V, Positive-QTOFsplash10-05di-7900000000-0e8b87d7385a80fa9e172016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 10V, Negative-QTOFsplash10-0006-0900000000-93626cc17042696dcb3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 20V, Negative-QTOFsplash10-0006-1900000000-87660e9bdc50100350712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 40V, Negative-QTOFsplash10-05dr-9500000000-eaebcb725f72fdacd0302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 10V, Positive-QTOFsplash10-0002-0900000000-b2d0614c4acc67892c332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 20V, Positive-QTOFsplash10-0002-1900000000-a87d8e09ecc6861cfb0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 40V, Positive-QTOFsplash10-000g-9000000000-9a20e62be6b376adb20f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 10V, Negative-QTOFsplash10-0006-1900000000-dfb1192d6d428bf6c9002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 20V, Negative-QTOFsplash10-052f-9700000000-9adb95852c0c7a246d642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Pinitol 40V, Negative-QTOFsplash10-0ab9-9000000000-642c074f3107619845112021-09-22Wishart 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
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

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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
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 IDDB12969
Phenol Explorer Compound IDNot Available
FooDB IDFDB012524
KNApSAcK IDC00001168
Chemspider ID10369209
KEGG Compound IDC03844
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPinitol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28548
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1589031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .