3D structure for 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM (DB04663)

5494415
  -OEChem-10051720393D

28 28  0     1  0  0  0  0  0999 V2000
    3.6321   -0.2191    0.0257 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.1023   -0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.6136   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    0.9169    1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.1411   -1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.2200   -0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -2.0769    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.6026   -0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.1329    1.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.1484    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.8558   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.7987    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0029    1.1469   -0.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8629    0.5933    0.8284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8152   -0.3473   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2540    0.8289    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.7889    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    2.4371    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    1.7430   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.1514    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.1336    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    1.7473    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    2.9168    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.5817    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.5854   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -3.0192    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -1.5782    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.1696    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@](O)([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1

> <INCHI_KEY>
LXQWHMQOSMCJIZ-ZGEUXELVSA-N

> <FORMULA>
C6H11O10P

> <MOLECULAR_WEIGHT>
274.1193

> <EXACT_MASS>
274.008983084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.919111873469388

> <JCHEM_AVERAGE_POLARIZABILITY>
21.01173894375772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.4091015936666667

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8242665484219316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2070235041268143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6955458212107275

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
47.1762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+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 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM (DB04663)

Structure for 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM (DB04663)