3D structure for Alpha-D-mannose 1-phosphate (DB17678)

439279
  -OEChem-04242312533D

29 29  0     1  0  0  0  0  0999 V2000
   -2.8430    0.1978   -0.4044 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -0.6691    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    2.1755   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6036   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.6197   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.8221    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.3593    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    1.1869    0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -1.2367    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.2091   -1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2378   -0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1816   -0.1695   -0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6270    1.6671    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0060   -1.1387   -0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710    0.6151    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4820   -2.5220    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.2666   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -0.1443    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    2.6372    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.2564   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    0.8725    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.4718    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -2.9756   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365    2.0589    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -1.3927   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    2.5816    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -4.2311    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.1694    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -1.7492    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXXFSFRBOHSIMQ-RWOPYEJCSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
HXXFSFRBOHSIMQ-RWOPYEJCSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.063870684182263

> <JCHEM_AVERAGE_POLARIZABILITY>
20.565413231547943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.056105249333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
α-D-mannose 1-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Alpha-D-mannose 1-phosphate (DB17678)

Structure for Alpha-D-mannose 1-phosphate (DB17678)