3D structure for (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid (DB07111)

24875301
  -OEChem-10051720563D

57 56  0     1  0  0  0  0  0999 V2000
   -3.4505    2.9254   -0.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498   -0.2928    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -1.5573    0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.6147    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    1.8483   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6357    0.7719    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.6395   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    1.8202   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -0.4888    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2289    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.6335   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.0143    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.9517    2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.8140   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.6156   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    2.3727    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    1.3858    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.1793    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -1.0237    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.3088    1.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.6047    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -1.9845   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -2.5570   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.9586   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.5466   -3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    0.3842   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -0.2542    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    2.1489    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    1.0543    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    1.5618    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    1.3474   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.1217    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    3.7161   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.5244    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.2075    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.3348   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -0.2746    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.6849    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -2.8323    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.3142    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    1.6485   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -3.4205    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.1111   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    3.3329   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    1.5831    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4183    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -1.0456    3.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -0.5875    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.0951    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.5442   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -3.4738   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -2.8669   -4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.4751   -3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8665   -1.1059    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -0.6397   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -1.9773   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.2628   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  1  0  0  0  0
  2 54  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CCC(O)=O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

> <INCHI_KEY>
IFRKCNPQVIJFAQ-HBUOOPIGSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9956044563944998

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57114102606967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.521653760666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894902143828041

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644927011205074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574501277221938

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
112.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 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 (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid (DB07111)

Structure for (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid (DB07111)