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Showing metabocard for L-Iditol (HMDB0011632)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-30 14:52:50 UTC
Update Date2023-02-21 17:17:31 UTC
HMDB IDHMDB0011632
Secondary Accession Numbers
  • HMDB11632
Metabolite Identification
Common NameL-Iditol
DescriptionL-Iditol, also known as L-idit or D-dulcitol, belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. L-Iditol exists in all living species, ranging from bacteria to humans. L-Iditol has been detected, but not quantified, in several different foods, such as saffrons, adzuki beans, custard apples, pepper (c. frutescens), and boysenberries. This could make L-iditol a potential biomarker for the consumption of these foods.
Structure
Data?1676999851
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011632 (L-Iditol)


  Mrv1652305271900182D          

 12 11  0  0  1  0            999 V2000
    5.9494   -8.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -8.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784   -8.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0928   -8.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8074   -8.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218   -8.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2363   -8.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508   -8.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218   -7.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -9.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -7.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784   -9.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
Download

3D MOL for HMDB0011632 (L-Iditol)

HMDB0011632
     RDKit          3D
L-Iditol
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.1491    1.8232    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.6161    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.4925    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907   -1.7326    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.3246   -0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5342    0.9179   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.5334    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6265    0.4255    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.7384   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7808   -1.6911   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.4924   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.1084   -1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.2468    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.5500    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.5155    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -0.5218   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -1.6814    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.1226   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    0.8155   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -1.5143    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0272    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.2274    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -1.4664   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.1792   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.2461    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    2.0826   -1.4846 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
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  5 18  1  6
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0011632 (L-Iditol)


  Mrv1652305271900182D          

 12 11  0  0  1  0            999 V2000
    5.9494   -8.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -8.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784   -8.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0928   -8.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8074   -8.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218   -8.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2363   -8.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508   -8.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218   -7.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -9.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -7.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784   -9.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0011632

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
FBPFZTCFMRRESA-UNTFVMJOSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.1718

> <EXACT_MASS>
182.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.143868562582828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-iditol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011632 (L-Iditol)

HMDB0011632
     RDKit          3D
L-Iditol
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.1491    1.8232    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.6161    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.4925    0.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907   -1.7326    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.3246   -0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5342    0.9179   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.5334    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6265    0.4255    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.7384   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7808   -1.6911   -1.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.4924   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.1084   -1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    2.2468    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.5500    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    0.5155    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -0.5218   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -1.6814    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.1226   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    0.8155   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -1.5143    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.0272    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.2274    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -1.4664   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.1792   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.2461    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    2.0826   -1.4846 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
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  4 17  1  0
  5 18  1  6
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  1
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0011632 (L-Iditol)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      11.106 -16.596   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.439 -15.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.773 -16.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.107 -15.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.440 -16.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.774 -15.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.108 -16.596   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.441 -15.826   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.774 -14.286   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.440 -18.136   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.107 -14.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.773 -18.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0011632 (L-Iditol)

COMPND    HMDB0011632
HETATM    1  O1  UNL     1      -2.149   1.823   0.642  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.241   0.616   1.321  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.922  -0.492   0.353  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.991  -1.733   1.002  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.571  -0.325  -0.274  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.534   0.918  -0.902  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.570  -0.533   0.664  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.626   0.425   1.659  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.872  -0.738  -0.037  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.781  -1.691  -1.041  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.556   0.492  -0.523  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.947   1.108  -1.590  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.022   2.247   0.554  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.606   0.550   2.222  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.296   0.516   1.706  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.684  -0.522  -0.465  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.629  -1.681   1.736  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.532  -1.123  -1.091  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.923   0.815  -1.792  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.337  -1.514   1.214  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.153   0.027   2.408  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.560  -1.227   0.735  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.488  -1.466  -1.719  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.587   0.179  -0.859  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.729   1.246   0.269  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.893   2.083  -1.485  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6    7   18
CONECT    6   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   24   25
CONECT   12   26
END
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SMILES for HMDB0011632 (L-Iditol)

OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
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INCHI for HMDB0011632 (L-Iditol)

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexolChEBI
L-IditChEBI
Cordycepic acidHMDB
D-DulcitolHMDB
D-GalactitolHMDB
DulciteHMDB
DulcitolHMDB
DulcoseHMDB
GalactitolHMDB
GlucitolHMDB
Hexahydric alcoholHMDB
HexahydroxyhexaneHMDB
HexitolHMDB
Iso-sorbideHMDB
IsotolHMDB
KarionHMDB
L-GulitolHMDB
Manna sugarHMDB
MannitHMDB
ManniteHMDB
MeglumineHMDB
MitobronitolHMDB
SionitHMDB
SiononHMDB
SiosanHMDB
SorboHMDB
SorbolHMDB
IditolHMDB
Chemical FormulaC6H14O6
Average Molecular Weight182.1718
Monoisotopic Molecular Weight182.07903818
IUPAC Name(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Traditional NameL-iditol
CAS Registry Number488-45-9
SMILES
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI Identifier
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
InChI KeyFBPFZTCFMRRESA-UNTFVMJOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg129.61530932474
[M-H]-Not Available129.615http://allccs.zhulab.cn/database/detail?ID=AllCCS00000406
Predicted Molecular Properties
PropertyValueSource
Water Solubility229 g/LALOGPS
logP-2.7ALOGPS
logP-3.7ChemAxon
logS0.1ALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.4 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.78731661259
DarkChem[M-H]-136.23231661259
DeepCCS[M+H]+146.86630932474
DeepCCS[M-H]-144.4730932474
DeepCCS[M-2H]-177.61330932474
DeepCCS[M+Na]+152.77830932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3681 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.04 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid361.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid611.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid19.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid85.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid324.0 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 Acid229.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)764.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid609.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid850.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate736.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA414.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water375.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO3157.9Standard polar33892256
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO2029.1Standard non polar33892256
L-IditolOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO1780.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Iditol,1TMS,isomer #1C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO1776.6Semi standard non polar33892256
L-Iditol,1TMS,isomer #2C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO1732.3Semi standard non polar33892256
L-Iditol,1TMS,isomer #3C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO1715.4Semi standard non polar33892256
L-Iditol,2TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO1810.5Semi standard non polar33892256
L-Iditol,2TMS,isomer #2C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1791.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #3C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1794.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #4C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1824.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #5C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C1833.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #6C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1776.7Semi standard non polar33892256
L-Iditol,2TMS,isomer #7C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1778.2Semi standard non polar33892256
L-Iditol,2TMS,isomer #8C[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1801.6Semi standard non polar33892256
L-Iditol,2TMS,isomer #9C[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C)[C@@H](O)CO1751.7Semi standard non polar33892256
L-Iditol,3TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO1833.7Semi standard non polar33892256
L-Iditol,3TMS,isomer #10C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1834.9Semi standard non polar33892256
L-Iditol,3TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO1852.4Semi standard non polar33892256
L-Iditol,3TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C1863.9Semi standard non polar33892256
L-Iditol,3TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C1875.8Semi standard non polar33892256
L-Iditol,3TMS,isomer #5C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1836.3Semi standard non polar33892256
L-Iditol,3TMS,isomer #6C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1844.6Semi standard non polar33892256
L-Iditol,3TMS,isomer #7C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1859.1Semi standard non polar33892256
L-Iditol,3TMS,isomer #8C[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1855.8Semi standard non polar33892256
L-Iditol,3TMS,isomer #9C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1833.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO1880.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C1872.6Semi standard non polar33892256
L-Iditol,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)CO[Si](C)(C)C1894.2Semi standard non polar33892256
L-Iditol,4TMS,isomer #4C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1875.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #5C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1890.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #6C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1903.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #7C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1865.0Semi standard non polar33892256
L-Iditol,4TMS,isomer #8C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)CO[Si](C)(C)C1880.4Semi standard non polar33892256
L-Iditol,4TMS,isomer #9C[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1852.9Semi standard non polar33892256
L-Iditol,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1905.0Semi standard non polar33892256
L-Iditol,5TMS,isomer #2C[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1877.2Semi standard non polar33892256
L-Iditol,5TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1895.0Semi standard non polar33892256
L-Iditol,6TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1979.4Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO2030.5Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO1981.0Semi standard non polar33892256
L-Iditol,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O)[C@@H](O)CO1960.1Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO2252.8Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO2239.5Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2249.2Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2274.2Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C2274.6Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)CO2239.9Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2240.9Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2257.3Semi standard non polar33892256
L-Iditol,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2225.9Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)CO2488.3Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2535.7Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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)CO2515.2Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2537.9Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)CO[Si](C)(C)C(C)(C)C2524.3Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[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)CO2510.6Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C2550.6Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO[Si](C)(C)C(C)(C)C2534.5Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2541.7Semi standard non polar33892256
L-Iditol,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2514.6Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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)CO2735.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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](CO)O[Si](C)(C)C(C)(C)C2760.7Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[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)CO[Si](C)(C)C(C)(C)C2754.9Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[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](CO)O[Si](C)(C)C(C)(C)C2759.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[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)CO[Si](C)(C)C(C)(C)C2767.4Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2767.7Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[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](CO)O[Si](C)(C)C(C)(C)C2755.4Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[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)CO[Si](C)(C)C(C)(C)C2756.0Semi standard non polar33892256
L-Iditol,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2743.5Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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](CO)O[Si](C)(C)C(C)(C)C2965.2Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2966.5Semi standard non polar33892256
L-Iditol,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2957.9Semi standard non polar33892256
L-Iditol,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[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](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3191.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Irritable bowel syndrome
  1. Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028331
KNApSAcK IDNot Available
Chemspider ID4573729
KEGG Compound IDC01507
BioCyc IDCPD-369
BiGG IDNot Available
Wikipedia LinkIditol
METLIN IDNot Available
PubChem Compound5460044
PDB IDNot Available
ChEBI ID18202
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

Enzyme Details
1. Sorbitol dehydrogenase
General function:
Involved in zinc ion binding
Specific function:
Converts sorbitol to fructose. Part of the polyol pathway that plays an important role in sperm physiology. May play a role in the sperm motility by providing an energetic source for sperm (By similarity).
Gene Name:
SORD
Uniprot ID:
Q00796
Molecular weight:
38324.25
Reactions
L-Iditol + NAD → L-Sorbose + NADHdetails