3D structure for 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid (DB01832)

446167
  -OEChem-10051719433D

20 19  0     1  0  0  0  0  0999 V2000
   -2.4243   -0.0009   -0.0061 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3055    0.8326    1.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    0.8299   -1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.0901   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -0.7396    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.1301    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.9487   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.1190   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -1.1688    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -0.8645   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.0413    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.7063   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.4539    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -1.8568   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   -1.7610    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.6565    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -1.6910    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -1.2629   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.3845    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -0.1940    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
MZTALSPOBPYJPG-UHFFFAOYSA-N

> <FORMULA>
C5H9O5P

> <MOLECULAR_WEIGHT>
180.0957

> <EXACT_MASS>
180.01875991

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9979517506378794

> <JCHEM_AVERAGE_POLARIZABILITY>
14.702271801866576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[hydroxy(methyl)phosphoryl]-3-oxobutanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-1.1321304556666665

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.312905742871137

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8526966833857816

> <JCHEM_PKA_STRONGEST_BASIC>
-7.765746224004346

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
36.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+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 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid (DB01832)

Structure for 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid (DB01832)