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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:44:01 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031554

Secondary Accession Numbers

HMDB31554

Metabolite Identification

Common Name

Sucralose

Description

Sucralose is a noncalorific sweetener with good taste properties One report suggests sucralose is a possible trigger for some migraine patients. Another study published in the Journal of Mutation Research linked doses of sucralose equivalent to 11,450 packets per day in a person to DNA damage in mice. Results from over 100 animal and clinical studies in the FDA approval process unanimously indicated a lack of risk associated with sucralose intake. However, some adverse effects were seen at doses that significantly exceeded the estimated daily intake (EDI), which is 1.1 mg/kg/day. When the EDI is compared to the intake at which adverse effects are seen, known as the highest no adverse effects limit (HNEL), at 1500 mg/kg/day, there is a large margin of safety. The bulk of sucralose ingested is not absorbed by the gastrointestinal (GI) tract and is directly excreted in the feces, while 11-27% of it is absorbed. The amount that is absorbed from the GI tract is largely removed from the blood stream by the kidneys and eliminated in the urine with 20-30% of the absorbed sucralose being metabolized. Sucralose belongs to a class of compounds known as organochlorides (or chlorocarbons). Some organochlorides, particularly those that accumulate in fatty tissues, are toxic to plants or animals, including humans. Sucralose, however, is not known to be toxic in small quantities and is extremely insoluble in fat; it cannot accumulate in fat like chlorinated hydrocarbons. In addition, sucralose does not break down or dechlorinate. Sucralose can be found in more than 4,500 food and beverage products. It is used because it is a no-calorie sweetener, does not promote dental caries, and is safe for consumption by diabetics. Sucralose is used as a replacement for, or in combination with, other artificial or natural sweeteners such as aspartame, acesulfame potassium or high-fructose corn syrup. Sucralose is used in products such as candy, breakfast bars and soft drinks. It is also used in canned fruits wherein water and sucralose take the place of much higher calorie corn syrup based additives. Sucralose mixed with maltodextrin or dextrose (both made from corn) as bulking agents is sold internationally by McNeil Nutritionals under the Splenda brand name. In the United States and Canada, this blend is increasingly found in restaurants, including McDonald's, Tim Hortons and Starbucks, in yellow packets, in contrast to the blue packets commonly used by aspartame and the pink packets used by those containing saccharin sweeteners; though in Canada yellow packets are also associated with the SugarTwin brand of cyclamate sweetener. Sucralose is a highly heat-stable artificial sweetener, allowing it to be used in many recipes with little or no sugar. Sucralose is available in a granulated form that allows for same-volume substitution with sugar. This mix of granulated sucralose includes fillers, all of which rapidly dissolve in liquids.[citation needed] Unlike sucrose which dissolves to a clear state, sucralose suspension in clear liquids such as water results in a cloudy state. For example, gelatin and fruit preserves made with sucrose have a satiny, near jewel-like appearance, whereas the same products made with sucralose (whether cooked or not) appear translucent and marginally glistening.[citation needed] While the granulated sucralose provides apparent volume-for-volume sweetness, the texture in baked products may be noticeably different. Sucralose is non-hygroscopic, meaning it does not attract moisture, which can lead to baked goods that are noticeably drier and manifesting a less dense texture than baked products made with sucrose. Unlike sucrose which melts when baked at high temperatures, sucralose maintains its granular structure when subjected to dry, high heat (e.g., in a 350 ¬¨?F (177 ¬¨?C) oven). Thus, in some baking recipes, such as burnt cream, which require sugar sprinkled on top to partially or fully melt and crystallize, substituting sucralose will not result in the same surface texture, crispness, or crystalline structure. Sucralose is a zero-calorie sugar substitute artificial sweetener. In the European Union, it is also known under the E number (additive code) E955. Sucralose is approximately 600 times as sweet as sucrose (table sugar), twice as sweet as saccharin, and 3.3 times as sweet as aspartame. Unlike aspartame, it is stable under heat and over a broad range of pH conditions. Therefore, it can be used in baking or in products that require a longer shelf life. The commercial success of sucralose-based products stems from its favorable comparison to other low-calorie sweeteners in terms of taste, stability, and safety

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031554
     RDKit          3D
Sucralose
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5302    2.8237    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    2.3541   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.9757   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.9298    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.3450    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.2361    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.5483    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.0146   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.9239    1.4382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.3684    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.2834    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.6635    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.7506    0.0206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    0.2434   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.4870   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.3139   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.6244   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.2844    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.7730    2.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3759   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -2.3739    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.0016   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    0.4010    1.3764 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    2.9451    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    2.3452   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    3.0910   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.7085   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6836   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.2965   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.3032   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.2633    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.3367    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.6936    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.4361   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.1932   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.1724   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.9982   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.2898    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.2123    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -1.5226   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -3.1538    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.0166   -1.0030 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv0541 05061305592D          

 23 24  0  0  0  0            999 V2000
    0.6806    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    6.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.1536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    4.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    7.5958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    5.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    5.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    5.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 21 11  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031554

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2

> <INCHI_KEY>
BAQAVOSOZGMPRM-UHFFFAOYSA-N

> <FORMULA>
C12H19Cl3O8

> <MOLECULAR_WEIGHT>
397.633

> <EXACT_MASS>
396.014550705

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27290530480454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.46505939566666704

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.503627899289683

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908519815693232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9661279707095742

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
77.92710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucralose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031554
     RDKit          3D
Sucralose
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5302    2.8237    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    2.3541   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.9757   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.9298    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.3450    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.2361    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.5483    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.0146   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.9239    1.4382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.3684    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.2834    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.6635    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.7506    0.0206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    0.2434   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.4870   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.3139   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.6244   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.2844    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.7730    2.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3759   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -2.3739    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.0016   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    0.4010    1.3764 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    2.9451    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    2.3452   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    3.0910   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.7085   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6836   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.2965   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.3032   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.2633    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.3367    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.6936    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.4361   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.1932   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.1724   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.9982   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.2898    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.2123    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -1.5226   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -3.1538    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.0166   -1.0030 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.270   3.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.529  11.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.626   8.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.365   4.806   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.023  11.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.008  12.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.175   4.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.514  12.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.990  10.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.651   6.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.959   9.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.405   7.176   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.644   2.153   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       2.132   8.000   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       0.468  14.179   0.000  0.00  0.00          Cl+0
HETATM   16  O   UNK     0       3.560  10.745   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.080   3.560   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.544  13.539   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.496  10.609   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.115   6.747   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.547  10.105   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.841   6.271   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.435   8.320   0.000  0.00  0.00           O+0
CONECT    1    4   13                                                       
CONECT    2    5   16                                                       
CONECT    3   12   14                                                       
CONECT    4    1    7   22                                                  
CONECT    5    2    6   21                                                  
CONECT    6    5    8   15                                                  
CONECT    7    4   10   17                                                  
CONECT    8    6    9   18                                                  
CONECT    9    8   11   19                                                  
CONECT   10    7   12   20                                                  
CONECT   11    9   21   23                                                  
CONECT   12    3   10   22   23                                             
CONECT   13    1                                                            
CONECT   14    3                                                            
CONECT   15    6                                                            
CONECT   16    2                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21    5   11                                                       
CONECT   22    4   12                                                       
CONECT   23   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0031554
HETATM    1  O1  UNL     1       3.530   2.824   0.645  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.110   2.354  -0.579  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.554   0.976  -0.549  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.461   0.930   0.291  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.848  -0.345   0.264  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.323  -0.236   0.957  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.460  -0.548   0.275  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.485  -2.015  -0.097  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -1.414  -2.924   1.438  1.00  0.00          CL  
HETATM   10  O4  UNL     1      -2.542  -0.368   1.170  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.677  -0.283   0.407  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.709   0.663   1.031  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -6.164   0.751   0.021  1.00  0.00          CL  
HETATM   14  C8  UNL     1      -3.316   0.243  -0.944  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.873   1.487  -1.224  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.789   0.314  -0.884  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.410   1.624  -0.761  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.859  -1.284   0.889  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.377  -0.773   2.075  1.00  0.00           O  
HETATM   20  C11 UNL     1       3.006  -1.376  -0.123  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.898  -2.374   0.189  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.637  -0.002  -0.161  1.00  0.00           C  
HETATM   23 CL3  UNL     1       4.400   0.401   1.376  1.00  0.00          CL  
HETATM   24  H1  UNL     1       4.511   2.945   0.706  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.019   2.345  -1.248  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.409   3.091  -1.026  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.225   0.709  -1.571  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.716  -0.684  -0.791  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.672  -2.296  -0.779  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.440  -2.303  -0.582  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.213  -1.263   0.296  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.979   0.337   2.037  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.277   1.694   1.062  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.635  -0.436  -1.763  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.244   2.193  -0.932  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.393  -0.172  -1.811  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.288   1.998  -1.668  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.491  -2.290   1.060  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.905  -1.212   2.824  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.517  -1.523  -1.115  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.460  -3.154   0.600  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.367  -0.017  -1.003  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6   18   28
CONECT    6    7
CONECT    7    8   10   16
CONECT    8    9   29   30
CONECT   10   11
CONECT   11   12   14   31
CONECT   12   13   32   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
END

HMDB0031554
     RDKit          3D
Sucralose
 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5302    2.8237    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    2.3541   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    0.9757   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.9298    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.3450    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.2361    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.5483    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -2.0146   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.9239    1.4382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.3684    1.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -0.2834    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    0.6635    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.7506    0.0206 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    0.2434   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.4870   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.3139   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.6244   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.2844    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.7730    2.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3759   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -2.3739    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.0016   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    0.4010    1.3764 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    2.9451    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    2.3452   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    3.0910   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.7085   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6836   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.2965   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -2.3032   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -1.2633    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.3367    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    1.6936    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -0.4361   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.1932   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.1724   -1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    1.9982   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -2.2898    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.2123    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -1.5226   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -3.1538    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.0166   -1.0030 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1',4,6'-Trichlorogalactosucrose	HMDB
1,6-Dichloro-1,6-dideoxy-b-D-fructofuranosyl 4-chloro-4-deoxy-a-D-galactopyranoside, 9ci	HMDB
4,1',6'-Trichloro-4,1',6'-trideoxy-galacto-sucrose	HMDB
4,1',6'-Trichloro-4,1',6'-trideoxygalactosucrose	HMDB
Splenda	HMDB
Trichlorogalacto-sucrose	HMDB
Trichlorogalactosucrose	HMDB
Trichlorosucrose	HMDB
1',4',6'-Trichloro-1',4,6'-trideoxygalactosucrose	HMDB
1,6-Dichloro-1,6-dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-alpha-D-galactopyranoside	HMDB
Sucralose	HMDB, MeSH

Chemical Formula

C₁₂H₁₉Cl₃O₈

Average Molecular Weight

397.633

Monoisotopic Molecular Weight

396.014550705

IUPAC Name

2-{[2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

Traditional Name

sucralose

CAS Registry Number

56038-13-2

SMILES

OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl

InChI Identifier

InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2

InChI Key

BAQAVOSOZGMPRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Chlorohydrin
Halohydrin
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Primary alcohol
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.47	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.93 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.989	30932474
DeepCCS	[M-H]-	177.631	30932474
DeepCCS	[M-2H]-	210.517	30932474
DeepCCS	[M+Na]+	186.082	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sucralose	OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	3902.4	Standard polar	33892256
Sucralose	OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	3066.9	Standard non polar	33892256
Sucralose	OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	2845.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sucralose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	3005.4	Semi standard non polar	33892256
Sucralose,1TMS,isomer #2	C[Si](C)(C)OC1C(CCl)OC(CCl)(OC2OC(CO)C(Cl)C(O)C2O)C1O	3019.2	Semi standard non polar	33892256
Sucralose,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CCl)OC1(CCl)OC1OC(CO)C(Cl)C(O)C1O	3041.3	Semi standard non polar	33892256
Sucralose,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C(Cl)C1O	3002.3	Semi standard non polar	33892256
Sucralose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C1Cl	2997.0	Semi standard non polar	33892256
Sucralose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)C(O)C(O)C1Cl	2964.4	Semi standard non polar	33892256
Sucralose,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C(Cl)C1O[Si](C)(C)C	2984.6	Semi standard non polar	33892256
Sucralose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)C(O)C(O)C1Cl	2982.6	Semi standard non polar	33892256
Sucralose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O[Si](C)(C)C)C(O)C1Cl	2964.6	Semi standard non polar	33892256
Sucralose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O[Si](C)(C)C)C1Cl	2980.3	Semi standard non polar	33892256
Sucralose,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)OC(CO)C1Cl	2985.9	Semi standard non polar	33892256
Sucralose,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)OC(CO)C(Cl)C1O	2983.5	Semi standard non polar	33892256
Sucralose,2TMS,isomer #7	C[Si](C)(C)OC1C(CCl)OC(CCl)(OC2OC(CO)C(Cl)C(O)C2O)C1O[Si](C)(C)C	2996.7	Semi standard non polar	33892256
Sucralose,2TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)OC(CO)C1Cl	2997.1	Semi standard non polar	33892256
Sucralose,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)OC(CO)C(Cl)C1O	2994.4	Semi standard non polar	33892256
Sucralose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1Cl	2899.9	Semi standard non polar	33892256
Sucralose,3TMS,isomer #10	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)OC(CO)C(Cl)C1O[Si](C)(C)C	2935.6	Semi standard non polar	33892256
Sucralose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1Cl	2912.4	Semi standard non polar	33892256
Sucralose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1Cl	2911.4	Semi standard non polar	33892256
Sucralose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1Cl	2919.2	Semi standard non polar	33892256
Sucralose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1Cl	2919.0	Semi standard non polar	33892256
Sucralose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1Cl	2886.7	Semi standard non polar	33892256
Sucralose,3TMS,isomer #7	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)OC(CO)C(Cl)C1O[Si](C)(C)C	2927.9	Semi standard non polar	33892256
Sucralose,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C1Cl	2924.2	Semi standard non polar	33892256
Sucralose,3TMS,isomer #9	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(Cl)C1O	2935.3	Semi standard non polar	33892256
Sucralose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1Cl	2826.5	Semi standard non polar	33892256
Sucralose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1Cl	2829.3	Semi standard non polar	33892256
Sucralose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1Cl	2797.2	Semi standard non polar	33892256
Sucralose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1Cl	2805.9	Semi standard non polar	33892256
Sucralose,4TMS,isomer #5	C[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(Cl)C1O[Si](C)(C)C	2829.5	Semi standard non polar	33892256
Sucralose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1Cl	2718.8	Semi standard non polar	33892256
Sucralose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl	3239.0	Semi standard non polar	33892256
Sucralose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CCl)OC(CCl)(OC2OC(CO)C(Cl)C(O)C2O)C1O	3252.1	Semi standard non polar	33892256
Sucralose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CCl)OC1(CCl)OC1OC(CO)C(Cl)C(O)C1O	3260.8	Semi standard non polar	33892256
Sucralose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C(Cl)C1O	3242.4	Semi standard non polar	33892256
Sucralose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C1Cl	3247.8	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1Cl	3413.6	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O)OC(CO)C(Cl)C1O[Si](C)(C)C(C)(C)C	3436.6	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1Cl	3422.9	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1Cl	3417.6	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1Cl	3431.0	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C1Cl	3442.9	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(Cl)C1O	3439.4	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CCl)OC(CCl)(OC2OC(CO)C(Cl)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3442.5	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C1Cl	3446.0	Semi standard non polar	33892256
Sucralose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(Cl)C1O	3443.2	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1Cl	3563.1	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(Cl)C1O[Si](C)(C)C(C)(C)C	3590.5	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1Cl	3580.2	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1Cl	3589.9	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1Cl	3581.8	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1Cl	3588.8	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1Cl	3559.1	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(Cl)C1O[Si](C)(C)C(C)(C)C	3584.3	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C1Cl	3588.9	Semi standard non polar	33892256
Sucralose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(Cl)C1O	3577.1	Semi standard non polar	33892256
Sucralose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1Cl	3690.2	Semi standard non polar	33892256
Sucralose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1Cl	3701.7	Semi standard non polar	33892256
Sucralose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1Cl	3685.8	Semi standard non polar	33892256
Sucralose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2(CCl)OC(CCl)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1Cl	3685.9	Semi standard non polar	33892256
Sucralose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2(CCl)OC(CCl)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(Cl)C1O[Si](C)(C)C(C)(C)C	3682.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sucralose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6529000000-71b0d3e6e99513964137	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucralose GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2202019000-ac57173953cc3ccddddf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sucralose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 15V, Negative-QTOF	splash10-0002-0009000000-3cd1df6ee0ca0b208f25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 35V, Negative-QTOF	splash10-0a4i-0009000000-8b51251334ad1855d177	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 20V, Positive-QTOF	splash10-001r-5900000000-1a8099d5ee4db1b06c65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 10V, Positive-QTOF	splash10-001i-1900000000-de8d1bf52c3c3492d189	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 40V, Positive-QTOF	splash10-002s-9200000000-9bc1d5d619e9255d6d8d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 20V, Negative-QTOF	splash10-001i-9200000000-0154fe46120bcf8753ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 15V, Negative-QTOF	splash10-0002-0009000000-a9e6ecbe781badd426ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 35V, Negative-QTOF	splash10-0a4i-0009000000-d9462352128673246a47	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 40V, Negative-QTOF	splash10-001i-9200000000-c9db48ec26f98f3683b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sucralose 10V, Negative-QTOF	splash10-0002-1009000000-59956e237bb65b138e74	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 10V, Positive-QTOF	splash10-014j-0970000000-890d1664b7f0d2dc8e38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 20V, Positive-QTOF	splash10-001i-0910000000-97705d7fbd5efa1af93e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 40V, Positive-QTOF	splash10-08fs-3900000000-5ecc7edf6a58c1d57107	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 10V, Negative-QTOF	splash10-01ta-2952000000-f745d094097fdac7b629	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 20V, Negative-QTOF	splash10-03fs-0930000000-dfd66662140ae1064c80	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 40V, Negative-QTOF	splash10-0bt9-3910000000-af96e86d9a4682a3a9fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 10V, Negative-QTOF	splash10-0002-0629000000-b378bdf49dafe9f40a9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 20V, Negative-QTOF	splash10-001j-8539000000-41d2a2a63315139347cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 40V, Negative-QTOF	splash10-0089-9461000000-c1580a8909d6a28f0e29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 10V, Positive-QTOF	splash10-0002-0009000000-d408d1fa65e8469a807e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 20V, Positive-QTOF	splash10-052b-1917000000-6d7cc52e77dc42aec47c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucralose 40V, Positive-QTOF	splash10-08fr-9610000000-a729d471add6ec7ee480	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008166

KNApSAcK ID

Not Available

Chemspider ID

4243140

KEGG Compound ID

C12285

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sucralose

METLIN ID

Not Available

PubChem Compound

5066234

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sucralose (HMDB0031554)

MOL for HMDB0031554 (Sucralose)

3D MOL for HMDB0031554 (Sucralose)

3D SDF for HMDB0031554 (Sucralose)

3D-SDF for HMDB0031554 (Sucralose)

PDB for HMDB0031554 (Sucralose)

3D PDB for HMDB0031554 (Sucralose)

SMILES for HMDB0031554 (Sucralose)

INCHI for HMDB0031554 (Sucralose)

Structure for HMDB0031554 (Sucralose)

3D Structure for HMDB0031554 (Sucralose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra