NP-MRD: Showing NP-Card for Lactose 6-phosphate (NP0087635)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:24 UTC

Updated at

2022-05-11 16:55:24 UTC

NP-MRD ID

NP0087635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lactose 6-phosphate

Description

Lactose 6-phosphate belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. A lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. Lactose 6-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactose 6-phosphate is found in Daphnia pulex. Lactose 6-phosphate exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -2.4919    2.7349    0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    2.6078   -0.4164 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.0542    3.4872   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    3.0749    0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    0.9111   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.3630    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.3987   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3751   -0.5115    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -0.9233    0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8784   -0.4357    1.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.0612    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -0.0300    1.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6457   -1.1375    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.7707    3.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.1410   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    1.0911   -0.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9847    1.0245   -1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    1.3061   -1.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5479    2.3984   -2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.3797   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4766    1.7096   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.4519    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3168   -2.9030   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -2.7679    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2763   -2.5871    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -1.7582   -0.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7610   -2.0957   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    3.6132   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    3.3477    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    1.0320    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469   -0.4698    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.2712   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.6437   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.6959   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.9401    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -1.3325    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.0702    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.0893    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.9121   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283    0.6646   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.3423   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    2.1715   -3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    2.1057    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    2.3930   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -2.9449    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -3.1022   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -3.7563   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -2.5780    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   -1.8008   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -2.6030   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 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
  2  5  1  6
  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 12  1  0
 22  9  1  0
 14 38  1  0
 13 36  1  0
 13 37  1  0
 12 35  1  1
 16 39  1  1
 17 40  1  0
 18 41  1  6
 19 42  1  0
 20 43  1  1
 21 44  1  0
 11 34  1  6
  9 33  1  6
  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
M  END


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087635

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)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>
ITPHOIFCAFNCLL-QKKXKWKRSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.551726727668104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732816920882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   1.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   2.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.340   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.196   0.340   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.196   3.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   3.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.199  -0.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.544   1.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.196  -1.200   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.544   2.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.366   2.413   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.142   0.340   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.199  -1.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.866   0.340   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.866   3.420   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.470  -0.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142  -2.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.533  -2.746   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.470  -1.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.799   0.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.136  -4.286   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.799  -2.746   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.973  -0.661   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.513  -0.661   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -6.526  -2.194   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.053  -0.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.526   0.879   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   13                                                            
CONECT   19   16   22   17                                                  
CONECT   20   16   23                                                       
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
4-O-(6-O-Phosphono-beta-D-galactopyranosyl)-D-glucopyranose	ChEBI
4-O-(6-O-Phosphono-b-D-galactopyranosyl)-D-glucopyranose	Generator
4-O-(6-O-Phosphono-β-D-galactopyranosyl)-D-glucopyranose	Generator
Lactose 6-phosphoric acid	Generator
Lactose 6'-phosphate	HMDB
Lactose 6'-phosphoric acid	HMDB
Lactose 6-phosphate	ChEBI

Chemical Formula

C₁₂H₂₃O₁₄P

Average Mass

422.2764 Da

Monoisotopic Mass

422.08254 Da

IUPAC Name

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

Traditional Name

lactose 6-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)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

ITPHOIFCAFNCLL-QKKXKWKRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Daphnia pulex	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

lactose phosphate (CHEBI:28339 )

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
logP	-2.4	ALOGPS
logP	-4.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	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	6	ChemAxon
Refractivity	79.21 m³·mol⁻¹	ChemAxon
Polarizability	35.55 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