3D structure for Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside (DB02422)

656957
  -OEChem-10051719553D

48 49  0     1  0  0  0  0  0999 V2000
    0.3058    0.6813   -1.2577 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.0344    0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.9444   -0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.3488    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.5689   -1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.2720    2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    2.3275    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    1.1384   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.6388   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    0.2571   -0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.4605    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.0800   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5269    1.1871    0.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4992    1.1076    0.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7237    0.6981    1.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8097    1.6663   -0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7169    0.5651   -1.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9036   -0.5467   -0.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2169   -0.4708   -1.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8102    0.0254    0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5387   -1.0401    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7130    1.0013   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -2.0560    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -2.1203   -2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.7536    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    1.4713    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.9175    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.5214    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.4367   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1495   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -0.1764    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.2953   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.5634    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -1.5337   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    1.6359   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    1.6488    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -1.6069    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.9436    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    3.0210    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    0.1667    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    2.8093    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    1.3634   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -2.2160    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -2.6050   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.8818   -3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -1.3534   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611   -0.3113   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -3.0997    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 17  1  0  0  0  0
  8 42  1  0  0  0  0
  9 18  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 47  1  0  0  0  0
 11 23  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC)[C@@]([H])(S[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1

> <INCHI_KEY>
WAYOKHSZGNFKSX-ZEEOCKJESA-N

> <FORMULA>
C13H24O10S

> <MOLECULAR_WEIGHT>
372.389

> <EXACT_MASS>
372.109017678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.892071287961865e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22470543988119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-3.6439458500000006

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.909502559091507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.341584300246357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979753038871131

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
79.2319

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+02 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 Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside (DB02422)

Structure for Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside (DB02422)