3D structure for (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (DB06926)

6443013
  -OEChem-10051720533D

53 52  0     1  0  0  0  0  0999 V2000
    5.1607    1.1192   -1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1388   -2.5855   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396   -2.4936    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.9718    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.9628   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.3991   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    2.5107    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -0.6165    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -1.6748   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.4106    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.8055    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    3.5268   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.6955   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8376   -4.0915   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700   -1.1643   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    4.0879    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.8974    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -5.1762    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    3.5716    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    2.4144    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595   -2.1389    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.4713    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.1539    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    1.4689   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.7912   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -0.0827   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.2154   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.6790    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    2.9827    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.1436    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.4426    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.4306   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -2.0325   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.6700    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.0505    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -2.4614    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -3.0227    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    4.3661   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    3.1018   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.3115   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -4.4522   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -3.8881   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -1.6810   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -0.3397   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.9509    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    2.3646    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -5.4231    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -6.0870    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.8562    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    4.0374    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.9173   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.3714   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -3.2233   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

> <INCHI_KEY>
HNICUWMFWZBIFP-IRQZEAMPSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.4449

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9903625615280135

> <JCHEM_AVERAGE_POLARIZABILITY>
37.261982452500305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677909269454

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.575970600965933

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-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 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (DB06926)

Structure for (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (DB06926)