3D structure for alpha-Linolenic acid (DB00132)

5280934
  -OEChem-10051719083D

50 49  0     0  0  0  0  0  0999 V2000
    4.1813   -0.9790   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    0.2316    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    2.7874    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    2.2005    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.7643   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    3.2044    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.3801   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5857    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    1.3937   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    2.0080   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.1808    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.7309   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.3667    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -1.7053   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.2665   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.6257   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.9587    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.0132    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -3.9923    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -3.5600   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    3.6297   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    3.1935    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.8337   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.3377    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.3932   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.9052    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.6064    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    4.0517   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.7376    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.2537   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    3.3764    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.8538    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.0742   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    1.8717   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.7230   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    0.4880   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -0.1790    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -0.4072    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986   -2.2385   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -3.2438   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.9363   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.5390   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.7592   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -1.3038    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -3.1702    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -4.1449   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -4.9697    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -2.5924   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -4.2974   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -3.4797    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  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  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  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 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  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>
DB00132

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.4296

> <EXACT_MASS>
278.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990362564166792

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98036100681455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 alpha-Linolenic acid (DB00132)

Structure for alpha-Linolenic acid (DB00132)