3D structure for (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE (DB07416)

448271
  -OEChem-10051721023D

51 50  0     1  0  0  0  0  0999 V2000
    2.7549   -1.1247    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.4436    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -2.4696   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    2.7079   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    1.5822   -1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -1.8074    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -2.3646    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -1.4278   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -2.7147    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.8468   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -3.2455    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -0.5541   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.2572    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -0.0125   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.8286   -0.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4789   -0.1059    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    1.9326   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.4070    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.7705   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.8247    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    3.4335    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -2.5494    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.9209    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -3.2586   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376   -1.6182   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -0.6975   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -2.3183   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -1.8258    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -3.4726    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    0.0718    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -1.5586    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -4.1677    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -3.4978    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -1.4692   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.1749   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.2339   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    0.9202   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9224   -0.7337   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0502    0.1918   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -0.5365   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.4350    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    2.6039   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.5169   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.6797    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    3.2851    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    3.5507   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    1.9571    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    2.7165    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    4.3245    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    3.7264    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    3.4012   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 51  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
JCEXPOMAGTUEEX-AWEZNQCLSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6333353856751295e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26483351235683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.5562891470000006

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784012018386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772731431567

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
80.27989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-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 (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE (DB07416)

Structure for (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE (DB07416)