3D structure for 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose (DB02879)

447561
  -OEChem-10051720043D

32 32  0     1  0  0  0  0  0999 V2000
   -0.8590   -2.6149    0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.1098   -0.3546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    2.0656    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.1286   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.7483    0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.9628   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    1.0250    2.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    1.5500   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -3.4523   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    1.1246   -0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -3.1854   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -2.5310    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.1717    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.1968   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.1489   -0.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854    1.1609   -1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4468    0.0434    0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5690    1.9679   -0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4750    0.8167    1.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9916    1.4610    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -0.5570   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.9508   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.8727    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    2.9996   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.2287    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.0627    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    0.4242    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    2.7548   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.1408    3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    2.4863   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.9991    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.0840   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1

> <INCHI_KEY>
ORUZACWROKWTRH-DVKNGEFBSA-N

> <FORMULA>
C6H12O12S2

> <MOLECULAR_WEIGHT>
340.282

> <EXACT_MASS>
339.977017228

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000051186965105

> <JCHEM_AVERAGE_POLARIZABILITY>
26.324208714890563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-6.8281449199081425

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9197303803609291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5700038292896346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981129756046202

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999995

> <JCHEM_REFRACTIVITY>
55.907000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose (DB02879)

Structure for 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose (DB02879)