3D structure for 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID (DB04747)

5494436
  -OEChem-10051720413D

50 49  0     0  0  0  0  0  0999 V2000
  -10.4600    0.1588    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3016    1.5685   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.6938    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.2796   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    0.0355   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.9815    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -0.3280    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.6276   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087    0.3510   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.3879    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.0805    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.0575   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3207    0.6638    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.5530   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -0.2437   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.2608   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360    0.5704   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419    1.0750   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    1.3752    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    0.1743    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.7731    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.5282    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.8056   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.4974   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.1647   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.1167   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.7233    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.0668    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.0900    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -1.4150    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.4525   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8420   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720    0.1550   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    1.4376    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -1.1588    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -2.4671    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737   -1.1513    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0621    0.0965    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -1.2632   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -0.3581    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -0.4329   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    0.6143    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    0.4289    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.3775   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    2.2045    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2283    1.7408    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9113    1.2666   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911   -0.6704    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -0.1571    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4349    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04747

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+

> <INCHI_KEY>
ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.4296

> <EXACT_MASS>
278.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17690453530001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.63539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 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 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID (DB04747)

Structure for 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID (DB04747)