3D structure for 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate (DB03116)

5289376
  -OEChem-10051720093D

42 42  0     1  0  0  0  0  0999 V2000
    4.5089   -0.6006    0.8605 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    1.1457    0.7838 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -1.4212   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.1426    0.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -2.7832   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.4189   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    3.3654   -1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    3.5478   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -1.4534   -1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -1.2778   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.4295    2.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -2.4743    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    0.8902    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    2.7142    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    0.9987    2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    0.6753    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.7945   -0.3253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2131   -1.3832   -1.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5589   -0.7081   -0.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0404    0.7192   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.4187   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.7871   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.9810    0.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2960    2.8830   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.4041    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -1.7109   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -1.0171    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.2611   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.0055   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.1744    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    0.9268   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.3603   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.1814   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.7345    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -2.4182    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -1.4011    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3459   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -1.9396   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -1.0417   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.2130    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    3.0873   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    1.3187    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 24  2  0  0  0  0
  9 26  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 26  2  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1

> <INCHI_KEY>
QUQKBSPZUVNKIF-JQCUSGDOSA-N

> <FORMULA>
C10H16O14P2

> <MOLECULAR_WEIGHT>
422.1732

> <EXACT_MASS>
422.001528244

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.714760356436504

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55247593018507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-5-[(1S)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.5778791083333334

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.4318761611447859

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7214472131848659

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6301358536328903

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999993

> <JCHEM_REFRACTIVITY>
77.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 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 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate (DB03116)

Structure for 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate (DB03116)