3D structure for 4-phospho-L-threonic acid (DB01756)

446947
  -OEChem-10051719413D

22 21  0     1  0  0  0  0  0999 V2000
    2.9958   -0.3383   -0.0357 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.3262   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9406   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.0839    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.9318   -1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    0.1162    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.9611   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.2942    0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.6218   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.6835   -0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5393   -0.4196    0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6724    0.8509   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.5366   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    0.4537   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.3947    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.1083    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.6884   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    2.1353    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.8413    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.9986   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.1189    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    1.1271   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
ZCZXOHUILRHRQJ-STHAYSLISA-N

> <FORMULA>
C4H9O8P

> <MOLECULAR_WEIGHT>
216.0832

> <EXACT_MASS>
216.003503776

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8555035956879604

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14935012938382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.2726404579999997

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.469281509972466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.466216982657708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.615101449431472

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
37.218900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-phospho-L-threonic acid (DB01756)

Structure for 4-phospho-L-threonic acid (DB01756)