3D structure for 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol (DB04141)

447027
  -OEChem-10051720293D

42 42  0     1  0  0  0  0  0999 V2000
    1.2043    0.7748   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.0072   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.8322   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.5201   -1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.7842    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    3.4621    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.0048    0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6090    0.4481   -0.1105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0331   -1.5178   -0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4575    1.3029    0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9529   -0.5489    0.4480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5383    2.7500   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.1565    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.7059   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    0.1762    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050   -0.3543   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3868    0.5416    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7065   -0.0643   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.0832    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8261    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.6828   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.2899    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.5517    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    2.8306   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    3.2275    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.8572   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.1148    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.7888   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.7274    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -2.7457    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    0.3334   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -3.0733    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    0.2679    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    1.1871   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.4649   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -1.3577    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    3.0204    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131    0.6876    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627    1.5295   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232   -0.1991   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735   -1.0386    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383    0.5921   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
JVAZJLFFSJARQM-YBXAARCKSA-N

> <FORMULA>
C12H24O6

> <MOLECULAR_WEIGHT>
264.3154

> <EXACT_MASS>
264.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.07685840950958e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11138906320273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.07637636966666621

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
63.7502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 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-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol (DB04141)

Structure for 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol (DB04141)