3D structure for (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL (DB08283)

501640
  -OEChem-10051721173D

51 51  0     1  0  0  0  0  0999 V2000
   -4.6958   -1.0969   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    1.7831   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    2.9841    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -2.2711   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.3425    0.7129 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8814   -1.1406    0.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5541   -0.3602   -1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0208    1.0306   -0.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2898    0.9480    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    1.7843    0.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1141   -1.0450    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -2.4944   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.4767    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.5962    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.0700    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.2185    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.2776    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    0.1580   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.6195   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387    0.5269   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -1.3608    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -0.2789   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.9722    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.8055    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.5446    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    2.0790   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.0189    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -2.1042    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -3.2149    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.9523   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -1.0229    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    0.5679    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -0.0460    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.6491    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.1864   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    0.9853    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -0.6194    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    1.8393   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    3.4565    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -1.2711   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.3480   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    1.3241    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -0.3046    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -3.1330   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030   -0.8855   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777    0.7499   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    0.0161    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    1.6581   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.5051   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.1500   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417    0.8681   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CN(CCCCCCCCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
FTSCEGKYKXESFF-LXTVHRRPSA-N

> <FORMULA>
C15H31NO4

> <MOLECULAR_WEIGHT>
289.4109

> <EXACT_MASS>
289.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9586890560408459

> <JCHEM_AVERAGE_POLARIZABILITY>
34.571948567645194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.0440470939999997

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032479448915245

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902188679298558

> <JCHEM_PKA_STRONGEST_BASIC>
8.365624697325455

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
78.74770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+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 (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL (DB08283)

Structure for (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL (DB08283)