3D structure for 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid (DB03284)

5288331
  -OEChem-10051720123D

19 19  0     1  0  0  0  0  0999 V2000
   -0.2692   -1.2311   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.1544    1.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    1.7791   -0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.0007   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.1680    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -0.4730    0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5359    0.9655    0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0988   -1.2362   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    1.0424    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.0082   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.1486    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -0.4939   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.3861    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.8205   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -2.2870   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    1.9899    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.6808    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.7671   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.9347   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1

> <INCHI_KEY>
GQECVRZDTXJRPX-IMJSIDKUSA-N

> <FORMULA>
C6H8O5

> <MOLECULAR_WEIGHT>
160.1247

> <EXACT_MASS>
160.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998437696307563

> <JCHEM_AVERAGE_POLARIZABILITY>
14.044536857502552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.5091119766666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.180406211626199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.257996403015976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4146067960012902

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
35.121900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+02 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 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid (DB03284)

Structure for 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid (DB03284)