3D structure for Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside (DB04508)

5289570
  -OEChem-10051720363D

25 25  0     1  0  0  0  0  0999 V2000
    3.9186   -0.7832   -0.7556 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -1.0147    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    2.8311   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    1.5274    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    0.5119   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9087    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    1.5584   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8161    1.3634    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5311    0.4449    0.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2794   -0.0496   -0.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9183   -0.9357   -0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6421   -0.3247    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -3.2206    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    1.5656   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    2.1174   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    0.5771    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -0.1915   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -1.1510   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.2267    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    3.5048   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    2.4171    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.4019   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -3.9275    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -3.3590    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -3.4414   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04508

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
RAZJTJNGLFDKPL-VOQCIKJUSA-N

> <FORMULA>
C7H12O5S

> <MOLECULAR_WEIGHT>
208.232

> <EXACT_MASS>
208.040544184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.087722152974142e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
19.307719648359868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.797002843333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.203555034421866

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208549836298127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6557706223295123

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
47.6694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside (DB04508)

Structure for Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside (DB04508)