3D structure for 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL (DB08558)

656909
  -OEChem-10051721233D

48 48  0     1  0  0  0  0  0999 V2000
    0.6738   -1.6679   -0.4780 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.5539   -0.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.3412   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    1.4859    0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -2.7828    0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.2507    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -0.7240    0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5667    0.7327   -0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4145   -1.5187   -0.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2131    1.3425    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1245   -0.7704    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0601    2.7570   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -0.5383    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0630   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -0.1181    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931   -0.6558   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    0.2631    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.2375   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1101    0.7523    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4850    0.2796   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.7839    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    0.7875   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.7077   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.3882    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -0.7257    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    3.4282    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    2.7572   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.4440    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.4496   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -1.1670   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -2.0575    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.0079    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.8719   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -1.2830   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635    1.4476    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -0.7991   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -1.6435    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -2.6222    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701    1.2618   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    0.3735    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.2143    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416   -0.3814   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    4.1489   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    1.7343   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1075    0.8809    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7317   -0.6875    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    0.1742   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2504    1.0007    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(SCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
CGVLVOOFCGWBCS-RGDJUOJXSA-N

> <FORMULA>
C14H28O5S

> <MOLECULAR_WEIGHT>
308.434

> <EXACT_MASS>
308.165744696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.192222632104622e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60400808022622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(octylsulfanyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4199742066666667

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363185057099408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48197646912775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
79.12159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 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 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL (DB08558)

Structure for 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL (DB08558)