3D structure for 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside (DB02346)

448657
  -OEChem-10051719533D

68 69  0     1  0  0  0  0  0999 V2000
   -3.4119    1.0339    0.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.5014   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -1.2077    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.6300   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    3.7147   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -2.3416    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.4653    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -3.8897   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    3.2054   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.0475    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -2.7298    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.9691   -1.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.4852   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2211    1.8122   -1.4559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5553    2.3040   -0.9266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6877    1.6247    0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0246   -0.1266    0.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4319   -0.5920    0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6136   -1.8004   -0.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4097   -2.8876    0.1696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8294   -2.3096    0.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7227    2.6993    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    0.5208    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -3.3417    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.8304   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -2.5270   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.6513   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.4081    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842    0.4618   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    1.7206    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043    2.6061    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    3.8747    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    2.5309   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    2.0846   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    2.3463    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.5693    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.8740    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.5073   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -3.3617    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.9582   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    3.4941    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    2.4941    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -0.2761   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    0.9152    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -4.2032    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.6842    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    0.8808   -2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    3.9845   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    1.2179    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -3.4883   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    3.9866   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402   -0.7522    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -3.4304   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.8346    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -3.4014    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -2.2477   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -1.3443   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    0.1887    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -0.7149    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -0.1163    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.7485   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    2.2874    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    1.4368    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.0533    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    2.8786   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9566    3.6390    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058    4.4674    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762    4.4923    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 15  1  0  0  0  0
  5 48  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  1  0  0  0  0
  7 49  1  0  0  0  0
  8 20  1  0  0  0  0
  8 50  1  0  0  0  0
  9 22  1  0  0  0  0
  9 51  1  0  0  0  0
 10 23  1  0  0  0  0
 10 52  1  0  0  0  0
 11 24  1  0  0  0  0
 11 55  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  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
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02346

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
NMVDZWILYFXVBZ-PQJCEUABSA-N

> <FORMULA>
C20H36O12

> <MOLECULAR_WEIGHT>
468.4926

> <EXACT_MASS>
468.220676616

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.148515149256505e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45668042605416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.164330381333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41654531317474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86003808924094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811042827384755

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
105.55749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+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 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside (DB02346)

Structure for 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside (DB02346)