NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid (NP0264930)

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Record Information

Version

2.0

Created at

2022-09-08 08:43:46 UTC

Updated at

2022-09-08 08:43:46 UTC

NP-MRD ID

NP0264930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid

Description

{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. [(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on {[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210432D          

 27 28  0  0  1  0            999 V2000
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  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

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    6.5796   -1.8527   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -2.3142   -0.8724 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0955   -2.1608   -2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -3.9717   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.4031   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -0.3701   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.5242   -0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4094   -0.1057   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.7402    0.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6033    0.5943   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.0968   -0.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7407    1.1004   -0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242    0.6837    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0998    0.0213    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9264    2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.2401   -1.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7058   -0.7946   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -1.2836   -1.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0734   -2.5391   -1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -1.1618   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1906   -1.4449   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    2.1808    0.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6159    2.8225   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    2.4170    1.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850    2.8105    2.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    1.2350    0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7900    0.4087    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.8087   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -4.1494    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.6952   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.2675   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.3286   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    0.4061    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -0.0573    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    1.5914    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.8617    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778   -0.2608    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.3619    3.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.4172   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4480   -0.1513   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -1.2924   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.6050   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -2.0072   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -1.8348   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    2.6591    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    2.2347   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    3.2641    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    3.7751    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    1.5423    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.9570    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  1  0
  2  3  1  0
  2  4  1  0
  2  1  2  0
  7 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 11 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 13  1  0
 22  9  1  0
 15 38  1  0
 14 36  1  0
 14 37  1  0
 13 35  1  1
 11 34  1  1
  9 33  1  1
  7 32  1  6
  6 30  1  0
  6 31  1  0
  3 28  1  0
  4 29  1  0
 26 49  1  6
 27 50  1  0
 24 47  1  6
 25 48  1  0
 22 45  1  1
 23 46  1  0
 20 43  1  1
 21 44  1  0
 18 41  1  6
 19 42  1  0
 16 39  1  6
 17 40  1  0
M  END


  Mrv1652309082210432D          

 27 28  0  0  1  0            999 V2000
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  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>
NP0264930

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LABSPYBHMPDTEL-WSWWMNSNSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.276

> <EXACT_MASS>
422.082542419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.370396191369466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.826940895000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       6.875   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.795   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -2.310   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   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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

View in JSmol

Synonyms

Value	Source
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonate	Generator

Chemical Formula

C₁₂H₂₃O₁₄P

Average Mass

422.2760 Da

Monoisotopic Mass

422.08254 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1

InChI Key

LABSPYBHMPDTEL-WSWWMNSNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162906202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid (NP0264930)

MOL for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

3D MOL for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

3D SDF for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

3D-SDF for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

PDB for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

3D PDB for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

SMILES for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

INCHI for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

Structure for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)

3D Structure for NP0264930 ([(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid)