3D structure for (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid (DB07209)

46937061
  -OEChem-10051720583D

52 51  0     1  0  0  0  0  0999 V2000
    1.2534    1.0805   -2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    3.5341   -0.9571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   -0.9618    0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.5670   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.4528    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.7148    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    1.2709    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    2.6210   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -2.6923    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -2.5261   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    3.0063   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    1.1746   -1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6806   -1.9714    1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -3.1743   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    0.9667    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    0.6473   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -2.4470    1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.2571    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.9227   -3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.0192   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.7213    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.2472    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    2.2655    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    3.3520    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.8384    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    3.5717    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.4582   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.3807    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.8012    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    3.3200   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -3.7612    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -2.3070    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -2.9284   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -1.4545   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.5392   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.1139    2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.8997    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.8005   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -4.2557   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    1.8105    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.7731    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    0.8231   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -3.4981    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    0.1940    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.2550    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.8508   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -3.3181   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.4106   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.2873   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.2098    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.3727   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567   -1.7544    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 51  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 22  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07209

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1

> <INCHI_KEY>
MLHUENSFQCPBQH-ZBKJIUGYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975589784948337

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76611935578717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.167755462000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.725519080648422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.388636357654259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.918856616119089

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.5217

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 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 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid (DB07209)

Structure for (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid (DB07209)