3D structure for 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate (DB01840)

448372
  -OEChem-10051719433D

30 29  0     1  0  0  0  0  0999 V2000
    3.0344    0.4160    0.1990 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.1164    1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.1338    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -3.0418   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    3.0606    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.8712    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    0.8585   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.3768    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -1.3826   -0.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0411    0.0943    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4139   -1.6290   -0.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2670    0.9752   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    2.4145   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.0648   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.2127   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.8266   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.5094    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.2382   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.5442   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.9878   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    2.4597   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.9749   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -1.3792    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.9598    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    0.9931    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -3.4190    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.1014   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    3.9704    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3181    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.2266   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1

> <INCHI_KEY>
CZQSGBWQBMZTMQ-AEVYZNAZSA-N

> <FORMULA>
C7H15O7P

> <MOLECULAR_WEIGHT>
242.1636

> <EXACT_MASS>
242.055539346

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.05092491620183

> <JCHEM_AVERAGE_POLARIZABILITY>
21.09733111225151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.3590882866666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.568316598910423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5372029916368546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411339123645516

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
51.53609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate (DB01840)

Structure for 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate (DB01840)