NP-MRD: Showing NP-Card for Sucrose (NP0001311)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2022-02-06 03:11:53 UTC

NP-MRD ID

NP0001311

Secondary Accession Numbers

None

Natural Product 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, sugar beet (beta vulgaris), and other plants and used extensively as a food and a sweetener. Sucrose is derived by crushing and extraction of sugarcane (Saccharum officinarum) with water or extraction of the sugar beet (Beta vulgaris) 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 wiidespread in 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 sweetner, sucrose is used in food products as a preservative, antioxidant, moisture control agent, stabilizer and thickening agent.

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>
NP0001311

> <DATABASE_NAME>
NP-MRD

> <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

View in JSmol

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

Chemical Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965 Da

Monoisotopic Mass

342.11621 Da

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

57-50-1

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, simulated)	Ahselim			2022-02-09	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, simulated)	v.dorna83@yahoo.com	Not Available	Not Available	2021-08-08	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Abramis brama	FooDB	DTU Food
Acanthopanax senticosus	KNApSAcK Database	22123792
Acanthospermum hispidum	LOTUS Database	35616633
Acer saccharum	KNApSAcK Database	22123792
Acipenseridae	FooDB	DTU Food
Aconitum japonicum	LOTUS Database	35616633
Actaea dahurica	LOTUS Database	35616633
Actinidia arguta	LOTUS Database	35616633
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Agave	FooDB	USDA
Agave americana	LOTUS Database	35616633
Ajuga reptans	KNApSAcK Database	22123792
Allium ampeloprasum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium cepa L.	FooDB	DTU Food
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium schoenoprasum	FooDB	DTU Food
Allium suworowii	LOTUS Database	35616633
Aloe vera	KNApSAcK Database	22123792
Amaranthus	FooDB	USDA
Anacardium occidentale	FooDB	DTU Food
Ananas comosus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anarhichas lupus	FooDB	DTU Food
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Angelica keiskei	LOTUS Database	35616633
Angelica sinensis	LOTUS Database	35616633
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Annona muricata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Annona squamosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anoectochilus formosanus	LOTUS Database	35616633
Anthriscus cerefolium	FooDB	DTU Food
Apium graveolens	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Apium graveolens var. dulce	FooDB	USDA
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	DTU Food
Arachniodes standishii	LOTUS Database	35616633
Arbutus unedo	LOTUS Database	35616633
Aristolochia arcuata	LOTUS Database	35616633
Aristolochia baetica	LOTUS Database	35616633
Armoracia rusticana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artemisia dracunculus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artocarpus heterophyllus	FooDB	USDA
Ascoseira mirabilis	LOTUS Database	35616633
Asparagus officinalis	FooDB	Graeme A. King, Kate G. Henderson, Erin M. O'Donoghue, Wilhelmina Martin, Ross E. Lill. Flavour a...
Astacidea	FooDB	DTU Food
Astragalus membranaceus	KNApSAcK Database	22123792
Astragalus mongholicus	KNApSAcK Database	22123792
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Averrhoa carambola	FooDB	DTU Food
Belone belone	FooDB	DTU Food
Berchemia racemosa	LOTUS Database	35616633
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris	KNApSAcK Database	22123792
Beta vulgaris ssp. cicla	FooDB	DTU Food
Boerhavia diffusa	LOTUS Database	35616633
Bolboschoenus maritimus	LOTUS Database	35616633
Bos taurus	FooDB	DTU Food
Brachyura	FooDB	DTU Food
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	KNApSAcK Database	22123792
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. capitata	FooDB	USDA
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. rapa	FooDB	DTU Food
Bryum capillare	LOTUS Database	35616633
Buddleja cordata	LOTUS Database	35616633
Buddleja yunnanensis	LOTUS Database	35616633
Bunium incrassatum	LOTUS Database	35616633
Byrsonima crassifolia	FooDB	USDA
Cajanus cajan	LOTUS Database	35616633
Canavalia ensiformis	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	DTU Food
Capsicum annuum	FooDB	DTU Food
Caragana microphylla	KNApSAcK Database	22123792
Carica papaya	KNApSAcK Database	22123792
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Castanea sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Castela tortuosa	LOTUS Database	35616633
Catharanthus roseus	LOTUS Database	35616633
Centaurea pseudoscabiosa	LOTUS Database	35616633
Cephalanthus occidentalis	LOTUS Database	35616633
Ceratonia siliqua	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Chlamydomonas reinhardtii	LOTUS Database	35616633
Cicer arietinum	FooDB	DTU Food
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cinnamomum	FooDB	DTU Food
Cinnamomum verum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Clerodendrum mandarinorum	LOTUS Database	35616633
Clupeinae	FooDB	DTU Food
Cnidium officinale	LOTUS Database	35616633
Cocos nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Codonopsis pilosula	LOTUS Database	35616633
Coffea arabica	KNApSAcK Database	22123792
Coffea arabica L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Coffea canephora	FooDB	DTU Food
Colchicum schimperi	LOTUS Database	35616633
Colocasia esculenta	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Columbidae	FooDB	DTU Food
Cordia trichotoma	LOTUS Database	35616633
Coregonus	FooDB	DTU Food
Coriandrum sativum	LOTUS Database	35616633
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Corylus	FooDB	DTU Food
Corylus avellana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crassostrea virginica	FooDB	USDA
Crateva religiosa	FooDB	USDA
Crescentia alata	LOTUS Database	35616633
Croton megalocarpus	LOTUS Database	35616633
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis sativus	KNApSAcK Database	22123792
Cucumis sativus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita	FooDB	DTU Food
Cucurbita foetidissima	LOTUS Database	35616633
Cucurbita maxima	FooDB	DTU Food
Cucurbita moschata	FooDB	USDA
Curculigo orchioides	LOTUS Database	35616633
Curcuma domestica	KNApSAcK Database	22123792
Curcuma longa	FooDB	USDA
Cyanthillium cinereum	LOTUS Database	35616633
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cymbopogon martinii	LOTUS Database	35616633
Cynara scolymus	FooDB	DTU Food
Cyperus esculentus	LOTUS Database	35616633
Dalbergia melanoxylon	LOTUS Database	35616633
Daphne oleoides	LOTUS Database	35616633
Daphnia pulex	LOTUS Database	35616633
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	David M. Alabran, and Ahmed F. Mabrouk. Carrot flavor. Sugars and free nitrogenous compounds in f...
Dendrobium tosaense	LOTUS Database	35616633
Dendrolycopodium obscurum	LOTUS Database	35616633
Derris oblonga	KNApSAcK Database	22123792
Detarium microcarpum	LOTUS Database	35616633
Digitalis lanata	LOTUS Database	35616633
Dioscorea	FooDB	DTU Food
Diospyros	FooDB	DTU Food
Diospyros kaki	FooDB	USDA
Dipsacus asperoides	KNApSAcK Database	22123792
Dipsacus inermis	LOTUS Database	35616633
Dorstenia brasiliensis	LOTUS Database	35616633
Elaeis	FooDB	DTU Food
Eleocharis dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eleutherococcus senticosus	Plant	KNApSAcK
Elliottia paniculata	LOTUS Database	35616633
Engraulidae	FooDB	DTU Food
Eragrostis tef	FooDB	USDA
Eriobotrya japonica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eschweilera coriacea	LOTUS Database	35616633
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Euonymus europaea	LOTUS Database	35616633
Euphorbia ebracteolata	LOTUS Database	35616633
Euphorbia kansui	LOTUS Database	35616633
Euphorbia lagascae	LOTUS Database	35616633
Eutrema japonicum	FooDB	USDA
Fagopyrum esculentum	FooDB	DTU Food
Feijoa sellowiana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ferulopsis hystrix	LOTUS Database	35616633
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Foeniculum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Fragaria x ananassa	FooDB	DTU Food
Fritillaria unibracteata	KNApSAcK Database	22123792
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Gastrodia elata	KNApSAcK Database	22123792
Gastropoda	FooDB	DTU Food
Genista corsica	KNApSAcK Database	22123792
Geranium pratense	LOTUS Database	35616633
Geum rivale	LOTUS Database	35616633
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	KNApSAcK Database	22123792
Glycyrrhiza glabra	LOTUS Database	35616633
Gossypium	FooDB	DTU Food
Gossypium hirsutum	KNApSAcK Database	22123792
Grifola frondosa	FooDB	USDA
Haplophyllum ramosissimum	LOTUS Database	35616633
Hedysarum sikkimense	LOTUS Database	35616633
Helianthus annuus	KNApSAcK Database	22123792
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Helianthus tuberosus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hibiscus sabbariffa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	DTU Food
Hippophae rhamnoides	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Homarus americanus	FooDB	USDA
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	DTU Food
Hypericum perforatum	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Iris nigricans	LOTUS Database	35616633
Isatis indigotica	KNApSAcK Database	22123792
Isatis tinctoria	Plant	KNApSAcK
Jacaranda acutifolia	LOTUS Database	35616633
Juglans	FooDB	DTU Food
Juglans nigra L.	FooDB	DTU Food
Juglans regia	FooDB	USDA
Juncus effusus	LOTUS Database	35616633
Lactuca sativa	FooDB	15986496
Lagopus muta	FooDB	DTU Food
Lamium amplexicaule	LOTUS Database	35616633
Lancea tibetica	LOTUS Database	35616633
Lemna aequinoctialis	LOTUS Database	35616633
Lens culinaris	FooDB	DTU Food
Lentinus edodes	FooDB	USDA
Lepidium sativum	FooDB	DTU Food
Lepidium virginicum	LOTUS Database	35616633
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Levisticum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ligularia nanchuanica	LOTUS Database	35616633
Ligusticum lucidum	LOTUS Database	35616633
Ligusticum porteri	LOTUS Database	35616633
Lilium japonicum	LOTUS Database	35616633
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Litchi chinensis	FooDB	DTU Food
Litoria verreauxii	LOTUS Database	35616633
Lota lota	FooDB	DTU Food
Macadamia	FooDB	USDA
Macadamia tetraphylla	FooDB	USDA
Maclura pomifera	LOTUS Database	35616633
Mahonia repens	LOTUS Database	35616633
Malus	FooDB	DTU Food
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mammea americana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mangifera indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Manihot esculenta	FooDB	DTU Food
Manilkara zapota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Marsdenia tomentosa	KNApSAcK Database	22123792
Maytenus senegalensis	LOTUS Database	35616633
Medicago sativa	KNApSAcK Database	22123792
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Mentha arvensis	LOTUS Database	35616633
Merlangius merlangus	FooDB	DTU Food
Microcos paniculata	LOTUS Database	35616633
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Momordica cochinchinensis	LOTUS Database	35616633
Morchellaceae	FooDB	USDA
Morus alba	LOTUS Database	35616633
Musa acuminata	FooDB	USDA
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mycoplasmopsis bovis	LOTUS Database	35616633
Myristica fragrans	FooDB	DTU Food
Myrothamnus flabellifolia	LOTUS Database	35616633
Mytilidae	FooDB	DTU Food
Nelumbo nucifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Nicotiana sylvestris	KNApSAcK Database	22123792
Nicotiana tabacum	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Notopterygium franchetii	LOTUS Database	35616633
Notopterygium incisum	KNApSAcK Database	22123792
Nuphar lutea	FooDB	USDA
Ocimum basilicum	FooDB	USDA
Octopus vulgaris	FooDB	DTU Food
Olea europaea	FooDB	DTU Food
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	DTU Food
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Onobrychis viciifolia	LOTUS Database	35616633
Onychium contiguum	LOTUS Database	35616633
Onychium japonicum	LOTUS Database	35616633
Opuntia	FooDB	DTU Food
Opuntia ficus-indica	LOTUS Database	35616633
Opuntia macrorhiza	FooDB	USDA
Origanum vulgare	FooDB	USDA
Origanum X majoricum	FooDB	USDA
Oryza rufipogon	FooDB	USDA
Oryza sativa	KNApSAcK Database	22123792
Osmeridae	FooDB	USDA
Ovis aries	FooDB	DTU Food
Paeonia peregrina	KNApSAcK Database	22123792
Panax ginseng	KNApSAcK Database	22123792
Panax quinquefolium	KNApSAcK Database	22123792
Panax quinquefolius	Plant	KNApSAcK
Pangium edule	FooDB	USDA
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Paris polyphylla	LOTUS Database	35616633
Passiflora edulis	FooDB	DTU Food
Passiflora foetida	LOTUS Database	35616633
Passiflora oerstedii	LOTUS Database	35616633
Pastinaca sativa	FooDB	DTU Food
Pectinidae	FooDB	USDA
Pediomelum esculentum	FooDB	USDA
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Petroselinum crispum	KNApSAcK Database	22123792
Phaseolus lunatus	LOTUS Database	35616633
Phaseolus vulgaris	KNApSAcK Database	22123792
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phragmites australis	LOTUS Database	35616633
Phyllanthus sellowianus	KNApSAcK Database	22123792
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Physalis philadelphica var. immaculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phytelephas aequatorialis	LOTUS Database	35616633
Picea abies	KNApSAcK Database	22123792
Pimpinella anisum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pimpinella anisum L.	KNApSAcK Database	22123792
Pinus	FooDB	DTU Food
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Plantago asiatica	KNApSAcK Database	22123792
Plantago lanceolata	KNApSAcK Database	22123792
Platycodon grandiflorus	LOTUS Database	35616633
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Plinia cauliflora	LOTUS Database	35616633
Pollachius	FooDB	DTU Food
Polygala fruticosa	LOTUS Database	35616633
Polygala japonica	LOTUS Database	35616633
Polytrichum commune	KNApSAcK Database	22123792
Populus alba	LOTUS Database	35616633
Populus nigra	LOTUS Database	35616633
Populus tremula	LOTUS Database	35616633
Portulaca oleracea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pouteria sapota	FooDB	USDA
Prunus armeniaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus avium	KNApSAcK Database	22123792
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica var. nucipersica	FooDB	DTU Food
Prunus persica var. persica	FooDB	USDA
Prunus virginiana	FooDB	USDA
Pseudostellaria heterophylla	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pteris multifida	KNApSAcK Database	22123792
Pteryxia terebinthina	LOTUS Database	35616633
Punica granatum	KNApSAcK Database	22123792
Pyrrosia lingua	KNApSAcK Database	22123792
Pyrrosia sheareri	KNApSAcK Database	22123792
Pyrus communis	FooDB	DTU Food
Quercus castaneifolia	LOTUS Database	35616633
Ranidae	FooDB	DTU Food
Raphanus sativus	FooDB	USDA
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Rehmannia glutinosa	LOTUS Database	35616633
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Rhodiola crenulata	KNApSAcK Database	22123792
Rhodiola kirilowii	KNApSAcK Database	22123792
Rhodiola rosea	KNApSAcK Database	22123792
Rhodobryum ontariense	LOTUS Database	35616633
Rhus chinensis	LOTUS Database	35616633
Ribes nigrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes rubrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes uva-crispa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Robinsonecio gerberifolius	KNApSAcK Database	22123792
Roldana angulifolia	LOTUS Database	35616633
Roldana lineolata	LOTUS Database	35616633
Roldana lobata	LOTUS Database	35616633
Rosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus spectabilis	FooDB	USDA
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Saccharum officinarum	KNApSAcK Database	22123792
Salacia oblonga	LOTUS Database	35616633
Salacia reticulata	LOTUS Database	35616633
Salmonella enterica	LOTUS Database	35616633
Salmonidae	FooDB	DTU Food
Salsola collina	LOTUS Database	35616633
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Sambucus nigra	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Saposhnikovia divaricata	KNApSAcK Database	22123792
Saussurea costus	LOTUS Database	35616633
Scaphium affine	LOTUS Database	35616633
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Scrophularia nodosa	LOTUS Database	35616633
Scutellaria baicalensis	KNApSAcK Database	22123792
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Sebertia acuminata	KNApSAcK Database	22123792
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Senecio scandens	LOTUS Database	35616633
Senna siamea	LOTUS Database	35616633
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Silene conoidea	LOTUS Database	35616633
Siluriformes	FooDB	DTU Food
Simmondsia chinensis	LOTUS Database	35616633
Sinapis alba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Smallanthus maculatus	LOTUS Database	35616633
Solanum lycopersicum	KNApSAcK Database	22123792
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum melongena	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum quitoense	FooDB	USDA
Solanum tuberosum	KNApSAcK Database	22123792
Soleidae	FooDB	USDA
Sophora flavescens	LOTUS Database	35616633
Sophora tonkinensis	LOTUS Database	35616633
Sorghum bicolor	KNApSAcK Database	22123792
Sphaerotrichia divaricata	LOTUS Database	35616633
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Stenodus leucichthys	FooDB	USDA
Stevia rebaudiana	Plant	KNApSAcK
Suaeda aegyptiaca	LOTUS Database	35616633
Sus scrofa domestica	FooDB	DTU Food
Symplocos caudata	KNApSAcK Database	22123792
Syzygium aromaticum	FooDB	USDA
Tadehagi triquetrum	LOTUS Database	35616633
Tamarindus indica	FooDB	DTU Food
Tamarix aphylla	LOTUS Database	35616633
Taraxacum officinale	KNApSAcK Database	22123792
Taxus baccata	LOTUS Database	35616633
Tecoma stans	LOTUS Database	35616633
Tetrapleura tetraptera	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Thalictrum aquilegifolium	LOTUS Database	35616633
Thalictrum podocarpum	LOTUS Database	35616633
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thunnus	FooDB	DTU Food
Tilia L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tillandsia usneoides	LOTUS Database	35616633
Torilis japonica	LOTUS Database	35616633
Tragopogon pratensis	LOTUS Database	35616633
Tribulus cistoides	LOTUS Database	35616633
Trigonella foenum-graecum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum aestivum	KNApSAcK Database	22123792
Triticum durum	FooDB	DTU Food
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Trypanosoma brucei	LOTUS Database	35616633
Tulipa turkestanica	LOTUS Database	35616633
Turnera diffusa	LOTUS Database	35616633
Tylosema esculentum	LOTUS Database	35616633
Typha angustifolia	FooDB	USDA
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium ovalifolium	FooDB	USDA
Vaccinium vitis-idaea	FooDB	DTU Food
Veratrum album	KNApSAcK Database	22123792
Vicia faba	LOTUS Database	35616633
Vigna angularis	FooDB	DTU Food
Vigna mungo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna unguiculata	LOTUS Database	35616633
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vitex doniana	LOTUS Database	35616633
Vitis	FooDB	DTU Food
Vitis rotundifolia	FooDB	USDA
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Withania somnifera	LOTUS Database	35616633
Woodfordia fruticosa	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Xylopia poilanei	KNApSAcK Database	22123792
Zanthoxylum martinicense	LOTUS Database	35616633
Zea mays	KNApSAcK Database	22123792
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zizania	FooDB	USDA
Ziziphus jujuba	LOTUS Database	35616633
Ziziphus spina-christi	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Homo sapiens (Urine)	KNApSAcK Database	22123792

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	185.5 °C	Not Available
Boiling Point	697.11 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2100 mg/mL	Not Available
LogP	-3.70	Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).

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

External Links

HMDB ID

HMDB0000258

DrugBank ID

DB02772

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Sucrose

METLIN ID

Not Available

PubChem Compound

5988

PDB ID

Not Available

ChEBI ID

17992

Good Scents ID

rw1661521

References

General References

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. [PubMed:3546377 ]
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. [PubMed:12948025 ]
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Showing NP-Card for Sucrose (NP0001311)

MOL for NP0001311 (Sucrose)

3D MOL for NP0001311 (Sucrose)

3D SDF for NP0001311 (Sucrose)

3D-SDF for NP0001311 (Sucrose)

PDB for NP0001311 (Sucrose)

3D PDB for NP0001311 (Sucrose)

SMILES for NP0001311 (Sucrose)

INCHI for NP0001311 (Sucrose)

Structure for NP0001311 (Sucrose)

3D Structure for NP0001311 (Sucrose)