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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:37:51 UTC

Update Date

2021-09-23 03:37:51 UTC

HMDB ID

HMDB0301916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sucrose 6-phosphate

Description

Sucrose-6-phosphate, also known as 6-O-phosphonosucrose or sucrose 6-phosphoric acid, is a member of the class of compounds known as disaccharide phosphates. Disaccharide phosphates are disaccharides carrying one or more phosphate group on a sugar unit. Sucrose-6-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Sucrose-6-phosphate can be found in a number of food items such as opium poppy, oyster mushroom, globe artichoke, and shea tree, which makes sucrose-6-phosphate a potential biomarker for the consumption of these food products. Sucrose-6-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).

Structure

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


  Mrv1652305062021452D          

 27 28  0  0  1  0            999 V2000
    0.8113    8.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    8.0921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    7.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    8.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    7.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    6.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    4.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6320    3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    3.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8515    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7716    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2866    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    3.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    4.8551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2460    4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    5.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7558    5.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    6.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518    7.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 11 20  1  6  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END

HMDB0301916
     RDKit          3D
Sucrose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2838    1.3467    1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.5587    1.1641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0688    2.4907    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.3625   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.0915    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.2933    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0813    0.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6728   -1.0167    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.4574   -0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1019   -0.7989   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.2970   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6873    1.1449   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.2091   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.0687    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.1231    0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0874    1.3192    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.3589    2.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.2136    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1149   -0.2438    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2527   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3742   -1.5273   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.9873   -1.6935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1068   -1.3130   -2.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -2.3111   -1.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974   -3.0321   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.9219   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214   -3.0572    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.3908    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.0053   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.9575    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.7259    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.5885    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.6282   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.5765   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.5969   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    3.0906   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.9011    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4784    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.2982    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    2.1068    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.0155    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -1.2103    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.4434   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.0773   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.3298   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.6796   -3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.8824   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -3.5438   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.3515   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.9707    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END


  Mrv1652305062021452D          

 27 28  0  0  1  0            999 V2000
    0.8113    8.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    8.0921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    7.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    8.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    7.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    6.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    4.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6320    3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    3.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8515    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7716    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2866    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    3.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    4.8551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2460    4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    5.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7558    5.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    6.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518    7.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 11 20  1  6  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301916

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
WQQSIXKPRAUZJL-UGDNZRGBSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.664440139379714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.652400995000001

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248729452152043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229083531744251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260660636853

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.647

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose-6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301916
     RDKit          3D
Sucrose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2838    1.3467    1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.5587    1.1641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0688    2.4907    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.3625   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.0915    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.2933    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0813    0.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6728   -1.0167    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.4574   -0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1019   -0.7989   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.2970   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6873    1.1449   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.2091   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.0687    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.1231    0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0874    1.3192    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.3589    2.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.2136    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1149   -0.2438    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2527   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3742   -1.5273   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.9873   -1.6935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1068   -1.3130   -2.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -2.3111   -1.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974   -3.0321   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.9219   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214   -3.0572    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.3908    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.0053   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.9575    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.7259    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.5885    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.6282   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.5765   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.5969   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    3.0906   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.9011    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4784    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.2982    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    2.1068    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.0155    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -1.2103    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.4434   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.0773   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.3298   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.6796   -3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.8824   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -3.5438   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.3515   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.9707    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       1.514  16.250   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       0.484  15.105   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       1.628  14.075   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.660  16.136   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.547  13.961   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.071  12.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.101  11.352   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.625   9.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.656   8.743   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.180   7.278   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.210   6.133   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.456   5.228   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.980   3.764   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.440   3.764   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.535   2.518   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.964   5.228   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.500   5.704   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.885   2.518   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.259   1.111   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.241   7.278   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.747   6.958   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.162   9.063   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.193   7.918   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.638  10.527   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.144  10.848   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.607  11.672   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.083  13.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18                                                            
CONECT   20   11   21                                                       
CONECT   21   20                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0301916
HETATM    1  O1  UNL     1       6.284   1.347   1.669  1.00  0.00           O  
HETATM    2  P1  UNL     1       4.897   1.559   1.164  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.069   2.491   2.322  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.828   2.363  -0.308  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.065   0.091   1.028  1.00  0.00           O  
HETATM    6  C1  UNL     1       2.690   0.293   0.923  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.053  -1.081   0.808  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.673  -1.017   0.696  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.231  -0.457  -0.480  1.00  0.00           C  
HETATM   10  O6  UNL     1      -1.102  -0.799  -0.651  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.945   0.297  -0.732  1.00  0.00           C  
HETATM   12  C5  UNL     1      -1.687   1.145  -1.952  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.594   2.209  -1.919  1.00  0.00           O  
HETATM   14  O8  UNL     1      -1.896   1.069   0.396  1.00  0.00           O  
HETATM   15  C6  UNL     1      -3.132   1.123   0.976  1.00  0.00           C  
HETATM   16  C7  UNL     1      -3.087   1.319   2.473  1.00  0.00           C  
HETATM   17  O9  UNL     1      -4.400   1.359   2.951  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.752  -0.214   0.620  1.00  0.00           C  
HETATM   19  O10 UNL     1      -5.115  -0.244   0.786  1.00  0.00           O  
HETATM   20  C9  UNL     1      -3.353  -0.253  -0.861  1.00  0.00           C  
HETATM   21  O11 UNL     1      -3.374  -1.527  -1.371  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.975  -0.987  -1.693  1.00  0.00           C  
HETATM   23  O12 UNL     1       0.107  -1.313  -2.735  1.00  0.00           O  
HETATM   24  C11 UNL     1       1.608  -2.311  -1.245  1.00  0.00           C  
HETATM   25  O13 UNL     1       2.097  -3.032  -2.308  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.699  -1.922  -0.258  1.00  0.00           C  
HETATM   27  O14 UNL     1       3.321  -3.057   0.265  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.507   2.391   3.218  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.091   2.005  -0.861  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.414   0.958   0.082  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.359   0.726   1.892  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.262  -1.589   1.786  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.404   0.628  -0.436  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.678   1.577  -1.884  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.880   0.597  -2.895  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.143   3.091  -1.972  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.785   1.901   0.493  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.555   0.478   2.925  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.635   2.298   2.665  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.901   2.107   2.543  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.205  -1.015   1.143  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.372  -1.210   0.916  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.008   0.443  -1.417  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.695  -2.077  -0.943  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.799  -0.330  -2.001  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.167  -0.680  -3.493  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.835  -2.882  -0.662  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.928  -3.544  -2.072  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.454  -1.352  -0.847  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.478  -2.971   1.256  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   26   32
CONECT    8    9
CONECT    9   10   22   33
CONECT   10   11
CONECT   11   12   14   20
CONECT   12   13   34   35
CONECT   13   36
CONECT   14   15
CONECT   15   16   18   37
CONECT   16   17   38   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0301916
     RDKit          3D
Sucrose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.2838    1.3467    1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.5587    1.1641 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0688    2.4907    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.3625   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.0915    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    0.2933    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.0813    0.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6728   -1.0167    0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.4574   -0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1019   -0.7989   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.2970   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6873    1.1449   -1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.2091   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.0687    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.1231    0.9764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0874    1.3192    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.3589    2.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.2136    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1149   -0.2438    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2527   -0.8611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3742   -1.5273   -1.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.9873   -1.6935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1068   -1.3130   -2.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -2.3111   -1.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974   -3.0321   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.9219   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214   -3.0572    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.3908    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.0053   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    0.9575    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.7259    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -1.5885    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.6282   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.5765   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.5969   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    3.0906   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.9011    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    0.4784    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    2.2982    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    2.1068    2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.0155    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3722   -1.2103    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.4434   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.0773   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.3298   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.6796   -3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -2.8824   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -3.5438   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.3515   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.9707    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-O-Phosphonosucrose	ChEBI
6-Phosphosucrose	ChEBI
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphate	ChEBI
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphate	ChEBI
beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside	ChEBI
Sucrose 6-phosphate	ChEBI
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphate	Generator
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphoric acid	Generator
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphoric acid	Generator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphate	Generator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphoric acid	Generator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphate	Generator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphoric acid	Generator
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphoric acid	Generator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphate	Generator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphoric acid	Generator
b-D-Fructofuranosyl-6-O-phosphono-a-D-glucopyranoside	Generator
Β-D-fructofuranosyl-6-O-phosphono-α-D-glucopyranoside	Generator
Sucrose 6-phosphoric acid	Generator
Sucrose-6-phosphoric acid	Generator

Chemical Formula

C₁₂H₂₃O₁₄P

Average Molecular Weight

422.2764

Monoisotopic Molecular Weight

422.082541956

IUPAC Name

{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid

Traditional Name

sucrose-6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

InChI Key

WQQSIXKPRAUZJL-UGDNZRGBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.8	ALOGPS
logP	-4.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.65 m³·mol⁻¹	ChemAxon
Polarizability	35.66 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	190.079	32859911
AllCCS	[M+H-H2O]+	187.753	32859911
AllCCS	[M+Na]+	192.824	32859911
AllCCS	[M+NH4]+	192.214	32859911
AllCCS	[M-H]-	185.491	32859911
AllCCS	[M+Na-2H]-	185.336	32859911
AllCCS	[M+HCOO]-	185.31	32859911
DeepCCS	[M+H]+	174.222	30932474
DeepCCS	[M-H]-	172.247	30932474
DeepCCS	[M-2H]-	205.647	30932474
DeepCCS	[M+Na]+	179.963	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sucrose 6-phosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Positive-QTOF	splash10-01q9-0900000000-ce51799a3178a5e28034	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Positive-QTOF	splash10-03dl-2960000000-b667587f0dbba369b3a2	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Positive-QTOF	splash10-03dl-9700000000-d623b479a3853564fd74	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Negative-QTOF	splash10-03fr-3910100000-9accf7dcee67c65fd6cf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Negative-QTOF	splash10-01ta-5900000000-77702e31f82d1dcc3254	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Negative-QTOF	splash10-004i-9200000000-d232fe0f2095cd4537c9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Positive-QTOF	splash10-022a-0903500000-e937b6cc41dd7df6c606	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Positive-QTOF	splash10-01pk-3900000000-fd714559fa52e8c17d71	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Positive-QTOF	splash10-0002-9311000000-cd1c884e237090a4044d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 10V, Negative-QTOF	splash10-004j-9100100000-e37e29d6ffb40395eae0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 20V, Negative-QTOF	splash10-004i-9111000000-aa976de33ad26c1a381b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sucrose 6-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-d058ea1da9c400aa3f07	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

131603

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Sucrose 6-phosphate (HMDB0301916)

MOL for HMDB0301916 (Sucrose 6-phosphate)

3D MOL for HMDB0301916 (Sucrose 6-phosphate)

3D SDF for HMDB0301916 (Sucrose 6-phosphate)

3D-SDF for HMDB0301916 (Sucrose 6-phosphate)

PDB for HMDB0301916 (Sucrose 6-phosphate)

3D PDB for HMDB0301916 (Sucrose 6-phosphate)

SMILES for HMDB0301916 (Sucrose 6-phosphate)

INCHI for HMDB0301916 (Sucrose 6-phosphate)

Structure for HMDB0301916 (Sucrose 6-phosphate)

3D Structure for HMDB0301916 (Sucrose 6-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra