3D structure for [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID (DB08431)

46937150
  -OEChem-10051721203D

27 26  0     1  0  0  0  0  0999 V2000
    3.2759    0.2244   -0.1697 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937    0.3007   -1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    0.6829   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.7172    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.6456    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -0.6723    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0008    0.2864    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2312   -0.0340    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.0848   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -2.0098   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.5284    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.9066    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -0.8447    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    1.3067    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -1.0499    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.0097    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.8975   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -2.4801   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -2.7098   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.6134    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -0.2901    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    1.9438    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    0.6498    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.8430   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -0.0781   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.5971   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.5409    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  4 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

> <INCHI_KEY>
UXHVQAJQXZWLAW-RITPCOANSA-N

> <FORMULA>
C7H15O4P

> <MOLECULAR_WEIGHT>
194.1654

> <EXACT_MASS>
194.07079548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999878002150614

> <JCHEM_AVERAGE_POLARIZABILITY>
18.538372991155423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.13429999999999997

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.79649281135634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.086921334971703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888483100185886

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
45.2588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID (DB08431)

Structure for [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID (DB08431)