Showing metabocard for Sucrose-6-phosphate (MMDBc0030099)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:53:52 UTC
Update Date2022-08-31 17:39:43 UTC
Metabolite IDMMDBc0030099
Metabolite Identification
Common NameSucrose-6-phosphate
DescriptionSucrose-6-phosphate is a member of the chemical class known as Mixed Pentose/Hexose Disaccharides. These are disaccharides containing both an hexose and a pentose.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9238702778>


  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
Download

3D MOL for #<Metabolite:0x00007f9238702778>

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
Download

3D SDF for #<Metabolite:0x00007f9238702778>


  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>
MMDBc0030099

> <DATABASE_NAME>
MIME

> <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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9238702778>

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
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PDB for #<Metabolite:0x00007f9238702778>

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
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3D PDB for #<Metabolite:0x00007f9238702778>

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
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SMILES for #<Metabolite:0x00007f9238702778>

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
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INCHI for #<Metabolite:0x00007f9238702778>

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
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Synonyms
ValueSource
6-O-PhosphonosucroseChEBI
6-PhosphosucroseChEBI
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphateChEBI
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphateChEBI
beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranosideChEBI
Sucrose 6-phosphateChEBI
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphateGenerator
a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphoric acidGenerator
alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphoric acidGenerator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphateGenerator
Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphoric acidGenerator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphateGenerator
b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphoric acidGenerator
beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphoric acidGenerator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphateGenerator
Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphoric acidGenerator
b-D-Fructofuranosyl-6-O-phosphono-a-D-glucopyranosideGenerator
Β-D-fructofuranosyl-6-O-phosphono-α-D-glucopyranosideGenerator
Sucrose 6-phosphoric acidGenerator
Sucrose-6-phosphoric acidGenerator
Molecular FormulaC12H23O14P
Average Mass422.2764
Monoisotopic Mass422.082541956
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 Namesucrose-6-phosphate
CAS Registry Number22372-29-8
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 KeyWQQSIXKPRAUZJL-UGDNZRGBSA-N