3D structure for (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID (DB08175)

5288795
  -OEChem-10051721163D

47 46  0     1  0  0  0  0  0999 V2000
   -2.2788   -2.0206    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -3.0885   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -1.3072   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    0.9034    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.1675   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    2.0961   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.4413   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    3.2244    0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1040    2.7139    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.1520    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -2.4586   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.3636   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    2.1464    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -3.2192    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.8841    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.2594    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.0916   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.0276    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.8005   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.2564    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.4494    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.2719   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.4511   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    2.5114   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    1.7437   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.6170    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    1.9931    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.5554    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.6940    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -2.0495    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.4699    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -1.9842   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.8841   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -3.2922   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    5.1564   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    4.8094   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    4.0210   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8317   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -3.5801    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -3.0737    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -4.0210    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.2442    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    1.8697   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    0.5165   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    1.5718   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.5868    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -3.6055   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 47  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1

> <INCHI_KEY>
MNYBEULOKRVZKY-ATCPXPEISA-N

> <FORMULA>
C16H28O3

> <MOLECULAR_WEIGHT>
268.3917

> <EXACT_MASS>
268.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.993483658012074

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10682010743296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.103621233666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8168431409710015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1404774421438475

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 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 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID (DB08175)

Structure for (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID (DB08175)