3D structure for (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol (DB08151)

44263483
  -OEChem-10051721153D

38 40  0     1  0  0  0  0  0999 V2000
   -1.1704    0.7846    0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.5411   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -2.8103   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -1.8938    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    0.8384   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    3.4810    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.2018   -1.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.5247    0.1054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9180   -1.5247    0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2557   -1.0716   -0.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5533    0.3741    0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3613    1.2871   -0.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5240   -0.8949    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.3892   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    2.6980    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.1557   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.4085    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.3176   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.1879    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    0.5381   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.2854    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.6209    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.1978   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    0.4153    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    1.3666   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -1.9698    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.3908    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.6868    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651    3.1654    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -3.2218    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -1.8207    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    0.8108   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    4.3723    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7863    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    0.5229   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -0.3867    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    0.9066   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    0.4567    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  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 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]2(CC(=NO2)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
YLTDNVVQKRHCJP-RKQHYHRCSA-N

> <FORMULA>
C14H17NO6

> <MOLECULAR_WEIGHT>
295.2879

> <EXACT_MASS>
295.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6711026067317528e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.44063065350311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.32297957700000024

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148403181537567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.047232280472583

> <JCHEM_PKA_STRONGEST_BASIC>
2.425119181850672

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
70.67480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+00 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 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol (DB08151)

Structure for (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol (DB08151)