3D structure for [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID (DB08759)

46937177
  -OEChem-10051721263D

40 39  0     1  0  0  0  0  0999 V2000
    3.5470    0.7579   -0.3063 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8554   -2.8153    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    2.8466   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -1.0177   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.2488    0.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.9387   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.6328   -0.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9406   -1.9574   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9863    0.2502    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -1.8055    0.5880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6792    1.5991    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.9509   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -0.9981   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.1374    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977    2.4507   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    2.3662    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.1432    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.0843   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -2.4849   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.3146    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.4678    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -1.2801    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4034   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -1.6666   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -0.0523   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.3768   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -3.7311    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -2.9875    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -3.7286    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    3.3656   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    1.9391   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    2.5780    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.7833    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.3181    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.4390    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.5718    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.7987    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.1030   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    3.3882   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.7808    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CO)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C[P@@]([H])(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

> <INCHI_KEY>
OMENZZONRIXNPG-HJGDQZAQSA-N

> <FORMULA>
C11H23O5P

> <MOLECULAR_WEIGHT>
266.2711

> <EXACT_MASS>
266.128310358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999987811664166

> <JCHEM_AVERAGE_POLARIZABILITY>
26.854251630049674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.01679999999999998

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.536988922886023

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.086983036633553

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7603637928246616

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
65.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 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 [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID (DB08759)

Structure for [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID (DB08759)