3D structure for Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside (DB01651)

445936
  -OEChem-04091909043D

34 35  0     1  0  0  0  0  0999 V2000
    1.2636    1.1847   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -0.5650    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    1.6800    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.8757    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.8557    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870    0.9318    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -1.4752   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    0.5873   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.6926   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2462    0.6826   -1.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9634   -1.6481   -0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0882   -1.0374    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    0.3650   -0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9129    1.6709   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.3858    0.6317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3107    0.5405    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.1200   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.2410    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -1.1194   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.6348   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.8941   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.0078    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.3108   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    2.6883   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.4305   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.9141    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    1.2571    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.4162    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -2.6691    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -2.7488    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    2.9364    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    2.2436   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    2.5841    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.8241   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  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 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CO[C@](C)(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](OC)O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1

> <INCHI_KEY>
ZDZVLEQWFATHTF-IJWOWSJNSA-N

> <FORMULA>
C10H16O8

> <MOLECULAR_WEIGHT>
264.2292

> <EXACT_MASS>
264.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.265073218795226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.8183821106666671

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.276722485126546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9557307685190923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860286494061367

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
54.202200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDG

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside (DB01651)

Structure for Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside (DB01651)