3D structure for Ara-Alpha(1,3)-Xyl (DB03870)

448208
  -OEChem-10051720233D

37 38  0     1  0  0  0  0  0999 V2000
   -0.1832   -0.1130   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.9282    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.3768   -0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -1.7583    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.2347   -2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.6644    1.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.3718   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.1730   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    2.1189    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -0.1458    0.6041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2220    0.6906    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7282   -1.4321    0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6661   -1.0506   -0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9207    0.4379   -0.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -0.1748    1.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0015    1.3277   -0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0285   -1.1032    0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8845    0.3055   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.7174    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.0608    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    1.5103    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -2.2735    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.6402   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.0084   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.7780    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    1.7704   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -1.5381    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.8037   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.4280   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.3324   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.2830    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.5560    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -0.9440   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    1.1603    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    2.7775   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.9288   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    2.5095   -0.5625 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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1

> <INCHI_KEY>
XAQWBYJKZNCZPL-DBMHWZGKSA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.2445

> <EXACT_MASS>
282.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.150823385535276e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.940601320789515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.246626605758713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.272141179909584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434808996955

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Ara-Alpha(1,3)-Xyl (DB03870)

Structure for Ara-Alpha(1,3)-Xyl (DB03870)