3D structure for Heptulose-2-Phosphate (DB04195)

124823
  -OEChem-10051720303D

32 32  0     1  0  0  0  0  0999 V2000
    2.4731    0.0043    0.5528 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.6221   -0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.8186    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    2.8951   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    1.6296    0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -1.1046    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -3.3135   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0444    2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    1.0381   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.3622   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.7342   -0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0163    1.5587   -0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9761    0.9439    0.4777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967   -0.5384    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8650   -1.2722   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1521    1.2572   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -2.7112   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.6058   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.0975    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -0.6405   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.3053    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.5473   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    2.2169   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.3857   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -2.7380   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -3.2906    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    3.3188   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    1.5035   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821   -1.0492    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -4.2259   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.4435    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.7407   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  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
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
QZBAZODTRUGOQS-XUUWZHRGSA-N

> <FORMULA>
C7H15O9P

> <MOLECULAR_WEIGHT>
274.1624

> <EXACT_MASS>
274.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9247267658206737

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41070690754338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.8080425236666673

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21169935588465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1455150914412342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813195457862927

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
51.818099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e+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 Heptulose-2-Phosphate (DB04195)

Structure for Heptulose-2-Phosphate (DB04195)