Showing metabocard for L-Iditol (MMDBc0032914)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:10 UTC
Update Date2022-08-31 21:45:33 UTC
Metabolite IDMMDBc0032914
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 is an extremely weak basic (essentially neutral) compound (based on its pKa). L-Iditol exists in all living species, ranging from bacteria to humans. Outside of the human body, L-Iditol has been detected, but not quantified in, several different foods, such as oats, wild celeries, plains prickly pears, mango, and arctic blackberries. This could make L-iditol a potential biomarker for the consumption of these foods. The L-enantiomer of iditol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d2475791e8>


  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 #<Metabolite:0x000055d2475791e8>

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

3D SDF for #<Metabolite:0x000055d2475791e8>


  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>
MMDBc0032914

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x000055d2475791e8>

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 #<Metabolite:0x000055d2475791e8>

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 #<Metabolite:0x000055d2475791e8>

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 #<Metabolite:0x000055d2475791e8>

OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
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INCHI for #<Metabolite:0x000055d2475791e8>

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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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
Molecular FormulaC6H14O6
Average Mass182.1718
Monoisotopic Mass182.07903818
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