3D structure for 4,5-Dehydro-L-Iduronic Acid (DB03569)

54688710
  -OEChem-10051720183D

21 21  0     1  0  0  0  0  0999 V2000
   -0.1531   -1.3997    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.4342    1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.5784   -1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.3136   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.2077    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -1.5078    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    0.7583    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.2335    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3374    1.1183    0.1723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2541   -1.3843   -0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1592    1.0113    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.1778    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.2233    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -0.2375    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961    1.8593    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.3363    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.2727    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.7056   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -2.2204   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.9280    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -1.5825   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03569

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1

> <INCHI_KEY>
BPCLKHIDDIVGBM-QEMYTOFESA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9148218860070376

> <JCHEM_AVERAGE_POLARIZABILITY>
15.662365111557449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4,5-tetrahydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.5441828173333336

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.041001252912592

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.737361836157265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.827284263387337

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
38.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+02 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 4,5-Dehydro-L-Iduronic Acid (DB03569)

Structure for 4,5-Dehydro-L-Iduronic Acid (DB03569)