3D structure for 4-O-methyl-alpha-D-glucuronic acid (DB04303)

445994
  -OEChem-10051720323D

26 26  0     1  0  0  0  0  0999 V2000
   -0.2354   -1.6494   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.8601    0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.9509   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -0.5201   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.8140    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.3100    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.5319   -0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    0.8183    0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2838    0.7992   -0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8534   -0.4590   -0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8836   -0.5209    0.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1632   -1.6999    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2943   -0.6631   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    3.1198    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.9529    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.9591   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.4538   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.6177    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.5930   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.0125   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.2227   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -2.7557    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    3.2311   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.3504    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    3.8750    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.2353    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  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 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04303

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1

> <INCHI_KEY>
WGLLPAPKWFDHHV-NRGGUMNKSA-N

> <FORMULA>
C7H12O7

> <MOLECULAR_WEIGHT>
208.166

> <EXACT_MASS>
208.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998318165421981

> <JCHEM_AVERAGE_POLARIZABILITY>
18.313665986170726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.969138176333333

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31532687848158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338588126149117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6902449701430853

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
40.542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+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 4-O-methyl-alpha-D-glucuronic acid (DB04303)

Structure for 4-O-methyl-alpha-D-glucuronic acid (DB04303)