Showing metabocard for Sorbitol (MMDBc0000085)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:29:50 UTC
Update Date2024-09-27 22:15:29 UTC
Metabolite IDMMDBc0000085
Metabolite Identification
Common NameSorbitol
DescriptionSorbitol is a polyhydric alcohol with about half the sweetness of sucrose. Sorbitol occurs naturally and is also produced synthetically from glucose. It was formerly used as a diuretic and may still be used as a laxative and in irrigating solutions for some surgical procedures. It is also used in many manufacturing processes, as a pharmaceutical aid, and in several research applications. Ascorbic acid fermentation; in solution form for moisture-conditioning of cosmetic creams and lotions, toothpaste, tobacco, gelatin; bodying agent for paper, textiles, and liquid pharmaceuticals; softener for candy; sugar crystallization inhibitor; surfactants; urethane resins and rigid foams; plasticizer, stabilizer for vinyl resins; food additive (sweetener, humectant, emulsifier, thickener, anticaking agent); dietary supplement. (Hawley's Condensed Chemical Dictionary) Biological Source: Occurs widely in plants ranging from algae to the higher orders. Fruits of the plant family Rosaceae, which include apples, pears, cherries, apricots, contain appreciable amounts. Rich sources are the fruits of the Sorbus and Crataegus species Use/Importance: Used for manufacturing of sorbose, propylene glycol, ascorbic acid, resins, plasticizers and as antifreeze mixtures with glycerol or glycol. Tablet diluent, sweetening agent and humectant, other food uses. Sorbitol is used in photometric determination of Ru(VI) and Ru(VIII); in acid-base titration of borate (Dictionary of Organic Compounds).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c2b54568>


  Mrv1652309032023582D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46c2b54568>

HMDB0000247
     RDKit          3D
Sorbitol
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.7573    1.9415   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    0.8462    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.4560   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9253   -1.4582   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.8465    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3747   -2.1170   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.0570   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5571    0.1160   -1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.5023    0.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8167   -0.6197    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.4210   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    1.6977    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7458   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    1.0074   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.8028    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.4231   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.7041    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.9544    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -2.0753   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.0811    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.7481   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.5035   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0565    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.0219    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.5185   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    2.1384    0.3780 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  1
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46c2b54568>


  Mrv1652309032023582D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000085

> <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-/m1/s1

> <INCHI_KEY>
FBPFZTCFMRRESA-JGWLITMVSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.1718

> <EXACT_MASS>
182.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.12411136029489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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>
D-sorbitol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46c2b54568>

HMDB0000247
     RDKit          3D
Sorbitol
 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.7573    1.9415   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605    0.8462    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -0.4560   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9253   -1.4582   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.8465    0.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3747   -2.1170   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.0570   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5571    0.1160   -1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.5023    0.3627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8167   -0.6197    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.4210   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    1.6977    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7458   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    1.0074   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.8028    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.4231   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.7041    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.9544    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -2.0753   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.0811    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.7481   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.5035   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0565    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -0.0219    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.5185   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    2.1384    0.3780 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  1
  6 19  1  0
  7 20  1  1
  8 21  1  0
  9 22  1  6
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46c2b54568>

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for #<Metabolite:0x00007f46c2b54568>

COMPND    HMDB0000247
HETATM    1  O1  UNL     1      -1.757   1.942  -0.155  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.561   0.846   0.124  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.995  -0.456  -0.372  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.925  -1.458  -0.014  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.700  -0.846   0.267  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.375  -2.117  -0.268  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.443   0.057  -0.137  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.557   0.116  -1.525  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.777  -0.502   0.363  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.817  -0.620   1.729  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.877   0.421  -0.165  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.744   1.698   0.371  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.313   2.746  -0.310  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.518   1.007  -0.414  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.822   0.803   1.203  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.917  -0.423  -1.461  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.728  -1.704   0.945  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.784  -0.954   1.347  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.629  -2.075  -1.225  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.369   1.081   0.260  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.928  -0.748  -1.833  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.970  -1.504  -0.077  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.290   0.057   2.214  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.878  -0.022   0.015  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.758   0.518  -1.263  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.616   2.138   0.378  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:0x00007f46c2b54568>

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

INCHI for #<Metabolite:0x00007f46c2b54568>

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
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Synonyms
ValueSource
(-)-SorbitolChEBI
(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexolChEBI
D-(-)-SorbitolChEBI
D-SorbitChEBI
D-SORBITOLChEBI
e 420ChEBI
e-420ChEBI
e420ChEBI
g-OlChEBI
GLC-OlChEBI
L-GulitolChEBI
D-GlucitolKegg
Sorbitol 3% in plastic containerKegg
D-SorbolHMDB
DiakarmonHMDB
EsasorbHMDB
Foodol D 70HMDB
GlucarineHMDB
GlucitolHMDB
KarionHMDB
Karion instantHMDB
Kyowa powder 50mHMDB
MultitolHMDB
NeosorbHMDB
Neosorb 20/60dCHMDB
Neosorb 70/02HMDB
Neosorb 70/70HMDB
Neosorb p 20/60HMDB
Neosorb p 60HMDB
Neosorb p 60WHMDB
NivitinHMDB
ResulaxHMDB
SionitHMDB
Sionit KHMDB
SioniteHMDB
SiononHMDB
SiosanHMDB
Sorbex mHMDB
Sorbex RHMDB
Sorbex RPHMDB
Sorbex SHMDB
Sorbex XHMDB
SorbilandeHMDB
SorbilaxHMDB
SorbitHMDB
Sorbit D 70HMDB
Sorbit D-powderHMDB
Sorbit DPHMDB
Sorbit DP 50HMDB
Sorbit kyowa powder 50mHMDB
Sorbit L 70HMDB
Sorbit SHMDB
Sorbit T 70HMDB
Sorbit W 70HMDB
Sorbit W-powderHMDB
Sorbit W-powder 50HMDB
Sorbit WPHMDB
SorbiteHMDB
Sorbitol FHMDB
Sorbitol FKHMDB
Sorbitol FPHMDB
Sorbitol SHMDB
Sorbitol syrup CHMDB
SorbiturHMDB
SorboHMDB
Sorbogem 712HMDB
SorbolHMDB
SorbostylHMDB
Medefield brand OF sorbitolHMDB
Sorbitol pfizer brandHMDB
YalHMDB
Klysma sorbitHMDB
MedevacHMDB
Trommsdorff brand OF sorbitolHMDB
Baxter brand OF sorbitolHMDB
Pfizer brand OF sorbitolHMDB
Molecular FormulaC6H14O6
Average Mass182.1718
Monoisotopic Mass182.07903818
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Traditional NameD-sorbitol
CAS Registry Number50-70-4
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-/m1/s1
InChI KeyFBPFZTCFMRRESA-JGWLITMVSA-N