3D structure for (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid (DB07208)

46937060
  -OEChem-10051720583D

52 51  0     1  0  0  0  0  0999 V2000
   -4.1353    2.9300   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -2.4592   -1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.7641    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -2.1241   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    2.6359    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.8342   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.2132    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    1.7230    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -3.6818    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -2.8155    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    2.7077   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    2.8956   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    2.1717   -0.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2771   -2.5933   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.5157    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -1.6947   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -2.4144    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    3.0388    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    0.7911   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455    1.9231   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -0.3197   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -2.0868    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    3.1767    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    3.3908   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.1070    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    1.2585   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -2.3587    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -4.0223    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    1.0966    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    1.0171    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -4.5400   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -4.0246    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -3.6513   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -1.9748   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.4629   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    3.2496   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    2.4114   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    3.9158   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    2.1318   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    2.6851    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.6539    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -2.1539   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.5346    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -3.2391    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    3.6124    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.7010    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    1.1782   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.5957   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    1.4027   -2.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -0.2345   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    2.4708   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -1.5547    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 51  1  0  0  0  0
  2 14  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  8  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  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 39  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
OJFOOCZBVPQYRS-PSDPTOBYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9969310733005019

> <JCHEM_AVERAGE_POLARIZABILITY>
36.436651757424904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.011848002

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.17267533246243

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.48832148121856

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6221553907449708

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.67569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid (DB07208)

Structure for (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid (DB07208)