3D structure for 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL (DB07357)

448295
  -OEChem-10051721013D

43 43  0     1  0  0  0  0  0999 V2000
    1.1849    0.7566   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078   -1.0384   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    0.5945   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -2.7922    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    3.4425    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.7943   -0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -0.9801    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5999    0.4895   -0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0689   -1.5289   -0.0609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4098    1.3109    0.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9562   -0.5768    0.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4676    2.7652   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.1771    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.7299   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.1632    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093   -0.3699   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    0.5366    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7103   -0.0713   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.0498    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.8988    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -1.6791   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.2854    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.5792    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    2.8566   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    3.2618    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -1.3991    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -1.7486   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.8294   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.1166    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.3539   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -3.0927    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.8309   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.7446    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.2727    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.1669   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -0.4984   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.3658    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    2.9842    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.7003    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    1.5164   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393   -0.2236   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8760   -1.0372    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366    0.5927   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
MSXUDXAZMKOOST-YBXAARCKSA-N

> <FORMULA>
C12H25NO5

> <MOLECULAR_WEIGHT>
263.3306

> <EXACT_MASS>
263.173272915

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848054871191722

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36669568373904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.18325816633333292

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592715883288783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674377720751835

> <JCHEM_PKA_STRONGEST_BASIC>
8.811733713140699

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
65.4077

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 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 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL (DB07357)

Structure for 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL (DB07357)