3D structure for 3,4-Epoxybutyl-Alpha-D-Glucopyranoside (DB02645)

5288150
  -OEChem-10051719593D

35 36  0     1  0  0  0  0  0999 V2000
   -0.7407   -0.5543   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    1.2378   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    0.2858    1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    1.0640    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.4344    1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    2.8048   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -3.0768   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    0.6938    0.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830   -0.8237    0.6091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8637    1.4090   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8410   -1.2660   -0.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6327    0.8607   -1.2477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0085    0.5699    0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9879    1.0962   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.8299    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    0.7159   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -2.7530   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    1.0072    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.1270    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.2779   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -1.0836    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.3048   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    1.0482    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.1888   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.7352   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -1.3233    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.4874    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    1.1309   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.3756   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -2.9981   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -3.3777    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    0.5773    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -2.3823    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9334    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -2.5189   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1

> <INCHI_KEY>
RZSIARIQGABJJE-DLXYEPTOSA-N

> <FORMULA>
C10H18O7

> <MOLECULAR_WEIGHT>
250.2457

> <EXACT_MASS>
250.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076879653377292e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4012044642833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(2S)-oxiran-2-yl]ethoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.3881863570000004

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256004987104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210985660330712

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410590113

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
54.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3,4-Epoxybutyl-Alpha-D-Glucopyranoside (DB02645)

Structure for 3,4-Epoxybutyl-Alpha-D-Glucopyranoside (DB02645)