3D structure for [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] (DB04597)

4369553
  -OEChem-10051720383D

31 32  0     1  0  0  0  0  0999 V2000
    1.0197   -0.6726    0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.4638   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    1.5503    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -2.5913    0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.0849   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.1965   -0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -1.5610   -1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.4802   -1.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.3678    0.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5077    1.1131    0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3431   -1.2121    0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6640   -0.7645    0.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6585    1.9302   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.7515    0.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1136    0.1473    0.5000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2530   -0.1205    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.2582   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -0.6046   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.3337    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.1092    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -1.3074    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    1.8121   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    2.9976    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    0.9865    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.1821    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.4627    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    0.1632    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.8217    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.0439   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    1.9999    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.8437   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  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 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1

> <INCHI_KEY>
QVVFNJUJKXWFAU-BDIBXJNUSA-N

> <FORMULA>
C9H14O8

> <MOLECULAR_WEIGHT>
250.2027

> <EXACT_MASS>
250.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999978517163721

> <JCHEM_AVERAGE_POLARIZABILITY>
22.303413725851488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.4615086143333338

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.305548607554632

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.860117839192918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685880130948003

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
49.451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+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 [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] (DB04597)

Structure for [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] (DB04597)