MiMeDB: Showing metabocard for Sucrose (MMDBc0000508)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:39:22 UTC

Update Date

2024-09-27 22:55:28 UTC

Metabolite ID

MMDBc0000508

Metabolite Identification

Common Name

Sucrose

Description

Sucrose is a nonreducing disaccharide composed of glucose and fructose linked via their anomeric carbons. It is obtained commercially from sugarcane (Saccharum officinarum), sugar beet (Beta vulgaris), and other plants and used extensively as a food and a sweetener. Sucrose is derived by crushing and extracting sugarcane with water or by extracting sugar beet with water, evaporating, and purifying with lime, carbon, and various liquids. Sucrose is also obtainable from sorghum. Sucrose occurs in low percentages in honey and maple syrup. Sucrose is used as a sweetener in foods and soft drinks, in the manufacture of syrups, in invert sugar, confectionery, preserves and jams, demulcent, pharmaceutical products, and caramel. Sucrose is also a chemical intermediate for detergents, emulsifying agents, and other sucrose derivatives. Sucrose is widespread in the seeds, leaves, fruits, flowers, and roots of plants, where it functions as an energy store for metabolism and as a carbon source for biosynthesis. The annual world production of sucrose is in excess of 90 million tons mainly from the juice of sugar cane (20%) and sugar beet (17%). In addition to its use as a sweetener, sucrose is used in food products as a preservative, antioxidant, moisture control agent, stabilizer, and thickening agent. BioTransformer predicts that sucrose is a product of 6-O-sinapoyl sucrose metabolism via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction occurring in human gut microbiota and catalyzed by the liver carboxylesterase 1 (P23141) enzyme (PMID: 30612223 ).

Structure

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

HMDB0000258
     RDKit          3D
Sucrose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2574   -0.1998    3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    0.9932    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6078    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6528    1.7508    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.2333   -0.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1090    0.2624    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.3705    0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    1.5782    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.6241    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.7565    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.7995    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6446   -2.2134    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1546   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.3406   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0573    0.7017   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.0669   -1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1386   -1.1207   -1.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7027   -1.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3242    0.3746   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.4155   -0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783   -0.6480   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.0957    0.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0733   -0.8550    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.2936    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.6992    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.4431    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.2053    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.0693   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.5832    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    2.5382    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.7744    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.1628    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.4199    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -2.1781    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -4.0306    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.1932   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.6669   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.8942   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.5983   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.5525   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.2668   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.3553   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.1465   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    0.9593    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4812    1.4018 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
  7  6  1  6
  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  1
  5 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END


  Mrv1652311121923132D          

 23 24  0  0  1  0            999 V2000
    9.2507   -5.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7658   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -5.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5605   -6.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6632   -4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7284   -5.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5833   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -3.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   -4.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8524   -3.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -3.9540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1379   -4.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8524   -5.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5668   -3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -5.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  6  9  1  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  6  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  6  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 16 22  1  1  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000508

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
CZMRCDWAGMRECN-UGDNZRGBSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.039025820936857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000258
     RDKit          3D
Sucrose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2574   -0.1998    3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    0.9932    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6078    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6528    1.7508    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.2333   -0.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1090    0.2624    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.3705    0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    1.5782    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.6241    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.7565    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.7995    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6446   -2.2134    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1546   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.3406   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0573    0.7017   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.0669   -1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1386   -1.1207   -1.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7027   -1.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3242    0.3746   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.4155   -0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783   -0.6480   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.0957    0.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0733   -0.8550    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.2936    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.6992    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.4431    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.2053    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.0693   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.5832    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    2.5382    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.7744    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.1628    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.4199    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -2.1781    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -4.0306    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.1932   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.6669   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.8942   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.5983   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.5525   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.2668   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.3553   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.1465   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    0.9593    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4812    1.4018 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
  7  6  1  6
  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  1
  5 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END

HEADER    PROTEIN                                 12-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-19         0                                  
HETATM    1  C   UNK     0      17.268 -10.385   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.363 -11.631   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.808 -10.385   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.713 -11.631   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.284  -8.921   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.038  -8.016   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.749  -8.445   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.893  -9.475   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.792  -8.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.022  -7.587   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.792  -6.254   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.458  -9.691   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.125  -8.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.791  -6.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.457  -7.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.457  -8.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.791  -9.691   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.125  -7.381   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.791 -11.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.124  -6.611   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.791  -5.071   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.124  -9.691   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.457  -4.301   0.000  0.00  0.00           O+0
CONECT    1    9    2    3                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    9    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    1    6   10   12                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   17   18                                                  
CONECT   14   15   18   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   22                                                  
CONECT   17   13   16   19                                                  
CONECT   18   13   14                                                       
CONECT   19   17                                                            
CONECT   20   15                                                            
CONECT   21   14   23                                                       
CONECT   22   16                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0000258
HETATM    1  O1  UNL     1       3.257  -0.200   3.130  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.779   0.993   2.576  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.165   0.608   1.227  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.653   1.751   0.590  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.876   1.233  -0.505  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.109   0.262   0.047  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.240   0.371   0.013  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.831   1.578   0.628  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.495   1.624   1.982  1.00  0.00           O  
HETATM   10  O5  UNL     1      -1.776  -0.756   0.669  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.115  -0.799   0.310  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.645  -2.213   0.493  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.994  -3.155  -0.264  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.205  -0.341  -1.106  1.00  0.00           C  
HETATM   15  O7  UNL     1      -4.057   0.702  -1.350  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.757   0.067  -1.393  1.00  0.00           C  
HETATM   17  O8  UNL     1      -1.139  -1.121  -1.800  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.878   0.703  -1.501  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.324   0.375  -2.706  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.713  -0.415  -0.916  1.00  0.00           C  
HETATM   21  O10 UNL     1       3.778  -0.648  -1.783  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.311   0.096   0.386  1.00  0.00           C  
HETATM   23  O11 UNL     1       4.073  -0.855   1.023  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.013  -0.294   4.082  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.602   1.699   2.342  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.985   1.443   3.198  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.446  -0.205   1.330  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.348   2.069  -0.994  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.924   1.583   0.473  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.472   2.538   0.206  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.093   0.774   2.278  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.767  -0.163   0.949  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.631  -2.420   1.582  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.728  -2.178   0.210  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.100  -4.031   0.192  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.503  -1.193  -1.768  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.904   0.667  -0.874  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.664   0.894  -2.088  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.858  -1.598  -0.984  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.619   1.553  -1.665  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.913  -0.267  -3.176  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.160  -1.355  -0.792  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.018   0.147  -2.311  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.955   0.959   0.117  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.922  -0.481   1.402  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    9   31
CONECT   10   11
CONECT   11   12   14   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
END

HMDB0000258
     RDKit          3D
Sucrose
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2574   -0.1998    3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    0.9932    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.6078    1.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6528    1.7508    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    1.2333   -0.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1090    0.2624    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    0.3705    0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8312    1.5782    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.6241    1.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.7565    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.7995    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6446   -2.2134    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.1546   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047   -0.3406   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0573    0.7017   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.0669   -1.3928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1386   -1.1207   -1.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.7027   -1.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3242    0.3746   -2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.4155   -0.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783   -0.6480   -1.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.0957    0.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0733   -0.8550    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.2936    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.6992    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    1.4431    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.2053    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.0693   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    1.5832    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    2.5382    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.7744    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.1628    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -2.4199    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -2.1781    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -4.0306    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.1932   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.6669   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    0.8942   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.5983   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    1.5525   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.2668   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.3553   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.1465   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    0.9593    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4812    1.4018 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
  7  6  1  6
  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  1
  5 28  1  6
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END

Synonyms

Value	Source
1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside	ChEBI
beta-D-Fruf-(21)-alpha-D-GLCP	ChEBI
Cane sugar	ChEBI
Sacarosa	ChEBI
Saccharose	ChEBI
Sacharose	ChEBI
Table sugar	ChEBI
White sugar	ChEBI
White soft sugar	Kegg
Sugar, compressible	Kegg
Sugar, confectioner's	Kegg
Sugar spheres	Kegg
Sucrose, purified	Kegg
1-a-D-Glucopyranosyl-2-b-D-fructofuranoside	Generator
1-Α-D-glucopyranosyl-2-β-D-fructofuranoside	Generator
b-D-Fruf-(21)-a-D-GLCP	Generator
Β-D-fruf-(21)-α-D-GLCP	Generator
(+)-Sucrose	HMDB
b -D-Fructofuranosyl a-D-glucopyranoside	HMDB
D-(+)-Saccharose	HMDB
D-(+)-Sucrose	HMDB
D-Sucrose	HMDB
Saccharum	HMDB
Sugar	HMDB

Molecular Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965

Monoisotopic Mass

342.116211546

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

sucrose

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

InChI Key

CZMRCDWAGMRECN-UGDNZRGBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
C-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosyl glycoside (CHEBI:17992 )
Disaccharides (C00089 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	824 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4.5	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	31.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Adipose Tissue
Bladder
Blood
Epidermis
Feces
Fibroblasts
Intestine
Kidney
Neuron
Placenta
Platelet
Prostate
Saliva
Skeletal Muscle
Spleen
Sweat
Testis
Urine

Tissue Locations

Adipose Tissue
Bladder
Epidermis
Fibroblasts
Intestine
Kidney
Neuron
Placenta
Platelet
Prostate
Skeletal Muscle
Spleen
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191960	Sucrase-isomaltase, intestinal	Enzyme	P14410	Homo sapiens
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens
MMDBp0192361	Alpha-galactosidase A	Enzyme	P06280	Homo sapiens
MMDBp0193281	Lysosomal alpha-glucosidase	Enzyme	P10253	Homo sapiens
MMDBp0193796	Maltase-glucoamylase, intestinal	Enzyme	O43451	Homo sapiens
MMDBp0194024	Neutral alpha-glucosidase C	Enzyme	Q8TET4	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018593	Sucrose	D-Glucose	Maltodextrin glucosidase	Carbohydrate hydrolysis	PathBank	31602464
MMDBr0018605	D-Fructose	Sucrose	Glucosylglycerate phosphorylase	Phosphorylation	PathBank	31602464
MMDBr0019478	Sucrose	D-Fructose	Invertase		PathBank	31602464
MMDBr0019884	D-Fructose	Sucrose	Glucosidase 2 subunit alpha	Carbohydrate hydrolysis	PathBank	31602464
MMDBr0024458	Sucrose	D-Glucose	Levansucrase		RHEA	34755880
MMDBr0024512	Sucrose	D-Glucose	Inulosucrase		RHEA	34755880
MMDBr0024529	D-Fructofuranose	Sucrose	Sucrose synthase	Synthesis	RHEA	34755880
MMDBr0024607	Sucrose	D-Fructofuranose	Dextransucrase 1	Transfer of a glucosyl group	RHEA	34755880
MMDBr0024786	Sucrose	D-Fructofuranose	Amylosucrase	Synthesis of alpha-glucan from sucrose	RHEA	34755880
MMDBr0026042	CDPglucose	Uridine 5'-diphosphate	Sucrose synthase	Synthesis	RHEA	34755880
MMDBr0026043	ADP-alpha-D-glucose	Sucrose	Sucrose synthase	Synthesis	RHEA	34755880
MMDBr0026044	GDP-alpha-D-glucose	Guanosine 3',5'-bis(diphosphate)	Sucrose synthase	Synthesis	RHEA	34755880
MMDBr0026045	UDP-alpha-D-glucose	Uridine 5'-diphosphate	Sucrose synthase	Synthesis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Lung cancer		Association	Human Urine	HMDB	22157537
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	712	Human feces; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Human sputum; Human vaginal fluid; Human pleural fluid plaque; Pig ; Human urine; Cattle ; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	231	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human supragingival plaque; Human mucosa; Human saliva; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	20	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Human stool; Human urine	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	212	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Human stool; Human urine	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	226	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque; Human mucosa; Human sputum	Metabolic reconstruction
Bacteria	Firmicutes	32	Human feces; Human ; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Human sputum; Human vaginal fluid; Human pleural fluid plaque; Pig ; Human urine; Cattle ; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	3	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	12	Human feces; Human ; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	12	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human supragingival plaque; Human mucosa; Human saliva; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	3	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	3	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Cyanobacteria	1
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Not Available	Channel catfish	FooDB	34893796
Animal	Not Available	Chinook salmon	FooDB	34893796
Animal	Not Available	Chum salmon	FooDB	34893796
Animal	Not Available	Cichlidae (tilapia)	FooDB	34893796
Animal	Not Available	Coho salmon	FooDB	34893796
Animal	Not Available	Common octopus	FooDB	34893796
Animal	Not Available	Conch	FooDB	34893796
Animal	Not Available	Eastern oyster	FooDB	34893796
Animal	Not Available	Hippoglossus (common halibut)	FooDB	34893796
Animal	Not Available	Orange roughy	FooDB	34893796
Animal	Not Available	Pacific oyster	FooDB	34893796
Animal	Not Available	Pig	FooDB	34893796
Animal	Not Available	Quail	FooDB	34893796
Animal	Not Available	Rainbow trout	FooDB	34893796
Animal	Not Available	Scallop	FooDB	34893796
Animal	Not Available	Sheefish	FooDB	34893796
Animal	Not Available	Smelt	FooDB	34893796
Animal	Not Available	Snail	FooDB	34893796
Animal	Not Available	Sockeye salmon	FooDB	34893796
Animal	Not Available	Squab	FooDB	34893796
Animal	Not Available	Whitefish	FooDB	34893796
Animal	Not Available	Yellowfin tuna	FooDB	34893796
Plant	Not Available	Agave	FooDB	34893796
Plant	Not Available	Alcoholic beverage	FooDB	34893796
Plant	Not Available	Amaranth	FooDB	34893796
Plant	Not Available	Arabica coffee	FooDB	DTU
Plant	Not Available	Lentils	FooDB	34893796
Plant	Not Available	Palm hearts	FooDB	34893796
Plant	Not Available	Peanut	FooDB	34893796
Plant	Not Available	Prairie turnip	FooDB	34893796
Plant	Not Available	Rice	FooDB	34893796
Plant	Not Available	Robusta coffee	FooDB	DTU
Plant	Not Available	Romaine lettuce	FooDB	DTU
Plant	Not Available	Soy bean	FooDB	34893796
Plant	Not Available	Teff	FooDB	34893796
Plant	Not Available	White cabbage	FooDB	DTU
Plant	Not Available	Wild celery	FooDB	34893796
Plant	Bean	Common bean	FooDB	DTU
Animal	Brain	Cow	FooDB	34893796
Plant	Cocoa products	Cocoa bean	FooDB	DTU
Plant	Coffee	Arabica coffee	FooDB	DTU
Plant	Coffee	Robusta coffee	FooDB	DTU
Animal	Egg	Whitefish	FooDB	34893796
Animal	Fat	Cow	FooDB	DTU
Plant	Flour	Carob	FooDB	34893796
Plant	Flour	Chickpea	FooDB	34893796
Plant	Flour	Peanut	FooDB	34893796
Plant	Flour	Soy bean	FooDB	34893796
Plant	Fruit	Alaska blueberry	FooDB	34893796
Plant	Fruit	Bitter gourd	FooDB	DUKE
Plant	Fruit	Blackcurrant	FooDB	DUKE
Plant	Fruit	Carob	FooDB	DUKE
Plant	Fruit	Cherimoya	FooDB	DUKE
Plant	Fruit	Common chokecherry	FooDB	34893796
Plant	Fruit	Coriander	FooDB	DUKE
Plant	Fruit	Date	FooDB	DUKE
Plant	Fruit	Durian	FooDB	DUKE
Plant	Fruit	European plum	FooDB	34893796
Plant	Fruit	Garden tomato (var.)	FooDB	DUKE
Plant	Fruit	Gooseberry	FooDB	DUKE
Plant	Fruit	Green zucchini	FooDB	DTU
Plant	Fruit	Lime	FooDB	DUKE
Plant	Fruit	Mandarin orange (clementine, tangerine)	FooDB	DUKE
Plant	Fruit	Mango	FooDB	DUKE
Plant	Fruit	Mexican groundcherry	FooDB	DUKE
Plant	Fruit	Muskmelon	FooDB	34893796
Plant	Fruit	Pepper	FooDB	DTU
Plant	Fruit	Plains prickly pear	FooDB	34893796
Plant	Fruit	Purple mangosteen	FooDB	DUKE
Plant	Fruit	Quince	FooDB	DUKE
Plant	Fruit	Redcurrant	FooDB	DUKE
Plant	Fruit	Rose hip	FooDB	34893796
Plant	Fruit	Salmonberry	FooDB	34893796
Plant	Fruit	Sour cherry	FooDB	DUKE
Plant	Fruit	Sunburst squash (pattypan squash)	FooDB	DTU
Plant	Fruit	Sweet orange	FooDB	DUKE
Plant	Fruit	Tinda	FooDB	34893796
Plant	Fruit	Winter squash	FooDB	DTU
Animal	Heart	Cow	FooDB	DTU
Plant	Juice	American cranberry	FooDB	34893796
Animal	Kidney	Cow	FooDB	DTU
Plant	Leaves	Tea	FooDB	DTU
Animal	Leg	Cow	FooDB	34893796
Animal	Leg	True frog	FooDB	34893796
Animal	Liver	Cow	FooDB	DTU
Animal	Milk	Cow	FooDB	34893796
Plant	Oil	Flaxseed	FooDB	34893796
Animal	Rib	Cow	FooDB	34893796
Plant	Root	Arrowroot	FooDB	DUKE
Plant	Root	Cassava	FooDB	DUKE
Plant	Root	Prairie turnip	FooDB	DUKE
Plant	Root	Yautia	FooDB	DUKE
Plant	Seed	Black-eyed pea	FooDB	34893796
Plant	Seed	Broad bean	FooDB	34893796
Plant	Seed	Caraway	FooDB	DUKE
Plant	Seed	Chickpea	FooDB	34893796
Plant	Seed	Common bean	FooDB	34893796
Plant	Seed	Common pea	FooDB	34893796
Plant	Seed	Cottonseed	FooDB	DUKE
Plant	Seed	Lima bean	FooDB	34893796
Plant	Seed	Mango	FooDB	DUKE
Plant	Seed	Mung bean	FooDB	34893796
Plant	Seed	Soy bean	FooDB	DUKE
Plant	Seed	Sunburst squash (pattypan squash)	FooDB	34893796
Plant	Seed	Winter squash	FooDB	34893796
Plant	Seed	Yellow pond-lily	FooDB	34893796
Plant	Shoot	Narrowleaf cattail	FooDB	34893796
Animal	Shoulder	Cow	FooDB	34893796
Animal	Skin	Pig	FooDB	34893796
Animal	Suet	Cow	FooDB	34893796
Animal	Thymus	Cow	FooDB	DTU
Animal	Tongue	Cow	FooDB	DTU
Animal	Tripe	Cow	FooDB	34893796
Plant	Tuber	Jicama	FooDB	DUKE
Animal	Meat	See All	FooDB	DTU

Source Type	Source Sub-type	Source Name	Data Source	Reference
Animal	Meat	Cow	FooDB	DTU
Animal	Meat	Deer	FooDB	34893796
Animal	Meat	Domestic goat	FooDB	34893796
Animal	Meat	Pig	FooDB	34893796
Animal	Meat	Rabbit	FooDB	34893796
Animal	Meat	Turkey	FooDB	34893796

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Food Additive	U.S. Food and Drug Administration	FDA

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	11		0	159	umol/mmol creatinine	Not Specified	Both	Lung cancer	HMDB	22157537
Human Sweat	Detected and Quantified	< 10				uM	Adult (60 years old)	Male	Normal	HMDB	22194922
Human Sweat	Detected and Quantified	< 10				uM	Adult (40 years old)	Male	Normal	HMDB	22194922
Human Saliva	Detected and Quantified			1	113	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Saliva	Detected and Quantified			1	228	uM	Adult (>18 years old)	Male	normal	HMDB	19259987
Human Saliva	Detected and Quantified			1	26998	uM	Adult (>18 years old)	Male	normal	HMDB	19259987
Human Saliva	Detected and Quantified			1	6189	uM	Adult (>18 years old)	Female	Normal	HMDB	19259987
Human Urine	Detected and Quantified	18.79	29.28			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	2026685
Human Saliva	Detected and Quantified	24		<1	145076	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Urine	Detected and Quantified	4.6055		0	9.211	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2026685
Human Saliva	Detected and Quantified	52		<1	309496	uM	Adult (>18 years old)	Male	Normal	HMDB	19259987
Human Urine	Detected and Quantified	7.12	3.23			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15894688
Human Urine	Detected and Quantified	7.4		1.4	19.5	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	19.126	34.203			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	26.261	21.585			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Blood	Detected and Quantified	1.8	1.2			uM	Adult (>18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Adipose tissue	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Bladder	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	12097436
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	22944170
Human Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Both	Normal	HMDB	28701177
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000258

DrugBank ID

DB02772

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003715

KNApSAcK ID

C00001151

Chemspider ID

Not Available

KEGG Compound ID

C00089

BioCyc ID

SUCROSE

BiGG ID

Not Available

Wikipedia Link

Sucrose

METLIN ID

Not Available

PubChem Compound

5988

PDB ID

Not Available

ChEBI ID

17992

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Chanarat P, Chiewsilp P: A simple method for the elimination of platelets from the lymphocyte-platelet mixture by sucrose. Am J Clin Pathol. 1975 Feb;63(2):237-9. doi: 10.1093/ajcp/63.2.237. [PubMed:803775 ]
Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. doi: 10.1016/0378-4347(91)80571-s. [PubMed:2026685 ]
Ponec M, Wauben-Penris PJ, Burger A, Kempenaar J, Bodde HE: Nitroglycerin and sucrose permeability as quality markers for reconstructed human epidermis. Skin Pharmacol. 1990;3(2):126-35. doi: 10.1159/000210859. [PubMed:2127677 ]
Cohen J, Malter H, Wright G, Kort H, Massey J, Mitchell D: Partial zona dissection of human oocytes when failure of zona pellucida penetration is anticipated. Hum Reprod. 1989 May;4(4):435-42. doi: 10.1093/oxfordjournals.humrep.a136923. [PubMed:2745674 ]
Chambers ST, Kunin CM: Isolation of glycine betaine and proline betaine from human urine. Assessment of their role as osmoprotective agents for bacteria and the kidney. J Clin Invest. 1987 Mar;79(3):731-7. doi: 10.1172/JCI112878. [PubMed:3546377 ]
Nakano S, Kato T, Nakamura S, Kameyama M: Acetylcholinesterase activity in cerebrospinal fluid of patients with Alzheimer's disease and senile dementia. J Neurol Sci. 1986 Sep;75(2):213-23. doi: 10.1016/0022-510x(86)90096-1. [PubMed:3760912 ]
Wilson M, Patel H, Kpendema H, Noar JH, Hunt NP, Mordan NJ: Corrosion of the intra-oral magnets by multi-species biofilms in the presence and absence of sucrose. Biomaterials. 1997 Jan;18(1):53-7. doi: 10.1016/s0142-9612(96)00084-1. [PubMed:9003897 ]
Skogsdal Y, Eriksson M, Schollin J: Analgesia in newborns given oral glucose. Acta Paediatr. 1997 Feb;86(2):217-20. doi: 10.1111/j.1651-2227.1997.tb08872.x. [PubMed:9055897 ]
Nakamura J, Koh N, Sakakibara F, Hamada Y, Wakao T, Sasaki H, Mori K, Nakashima E, Naruse K, Hotta N: Diabetic neuropathy in sucrose-fed Otsuka Long-Evans Tokushima fatty rats: effect of an aldose reductase inhibitor, TAT. Life Sci. 1997;60(21):1847-57. doi: 10.1016/s0024-3205(97)00145-8. [PubMed:9154994 ]
Giofre MR, Meduri G, Pallio S, Calandra S, Magnano A, Niceforo D, Cinquegrani M, di Leo V, Mazzon E, Sturniolo GC, Longo G, Fries W: Gastric permeability to sucrose is increased in portal hypertensive gastropathy. Eur J Gastroenterol Hepatol. 2000 May;12(5):529-33. doi: 10.1097/00042737-200012050-00009. [PubMed:10833096 ]
Ayala-Bravo HA, Quintanar-Guerrero D, Naik A, Kalia YN, Cornejo-Bravo JM, Ganem-Quintanar A: Effects of sucrose oleate and sucrose laureate on in vivo human stratum corneum permeability. Pharm Res. 2003 Aug;20(8):1267-73. doi: 10.1023/a:1025013401471. [PubMed:12948025 ]
Poschalko A, Rohr T, Gruber H, Bianco A, Guichard G, Briand JP, Weber V, Falkenhagen D: SUBPOL: a novel SUcrose-Based Polymer support for solid-phase peptide synthesis and affinity chromatography applications. J Am Chem Soc. 2003 Nov 5;125(44):13415-26. doi: 10.1021/ja035874a. [PubMed:14583037 ]
Hamer I, Jadot M: Endolysosomal transport of newly-synthesized cathepsin D in a sucrose model of lysosomal storage. Exp Cell Res. 2005 Oct 1;309(2):284-95. doi: 10.1016/j.yexcr.2005.06.006. [PubMed:16055118 ]
Rodrigues Silva C, Dutra de Oliveira JE, de Souza RA, Silva HC: Effect of a rice bran fiber diet on serum glucose levels of diabetic patients in Brazil. Arch Latinoam Nutr. 2005 Mar;55(1):23-7. [PubMed:16187674 ]
Calderilla-Fajardo SB, Cazares-Delgadillo J, Villalobos-Garcia R, Quintanar-Guerrero D, Ganem-Quintanar A, Robles R: Influence of sucrose esters on the in vivo percutaneous penetration of octyl methoxycinnamate formulated in nanocapsules, nanoemulsion, and emulsion. Drug Dev Ind Pharm. 2006 Jan;32(1):107-13. doi: 10.1080/03639040500388540. [PubMed:16455609 ]
Rogers AJ, Greenwald MH, Deguzman MA, Kelley ME, Simon HK: A randomized, controlled trial of sucrose analgesia in infants younger than 90 days of age who require bladder catheterization in the pediatric emergency department. Acad Emerg Med. 2006 Jun;13(6):617-22. doi: 10.1197/j.aem.2006.01.026. Epub 2006 Apr 24. [PubMed:16636358 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]

Showing metabocard for Sucrose (MMDBc0000508)

MOL for #<Metabolite:0x00007f92580aa838>

3D MOL for #<Metabolite:0x00007f92580aa838>

3D SDF for #<Metabolite:0x00007f92580aa838>

3D-SDF for #<Metabolite:0x00007f92580aa838>

PDB for #<Metabolite:0x00007f92580aa838>

3D PDB for #<Metabolite:0x00007f92580aa838>

SMILES for #<Metabolite:0x00007f92580aa838>

INCHI for #<Metabolite:0x00007f92580aa838>

Structure for #<Metabolite:0x00007f92580aa838>

3D Structure for #<Metabolite:0x00007f92580aa838>