3D structure for Dihydrolipoic Acid (DB03760)

9834298
  -OEChem-10051720213D

28 27  0     1  0  0  0  0  0999 V2000
   -2.4707    2.5786   -0.7964 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -2.6502   -0.3247 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.7142   -0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -0.0796    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    0.8720    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.1376    0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0087    0.4452   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.2623    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.0539   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.2038   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.2730    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -0.3211   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.1063    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651    1.7781    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    1.4291    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    1.1907   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.4985   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -0.4661    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    1.2099    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2498   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -0.3301   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.5109   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -1.1851   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.6271    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -1.0288    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    1.9778   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -3.5191    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.7826   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  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 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](S)(CCS)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

> <INCHI_KEY>
IZFHEQBZOYJLPK-SSDOTTSWSA-N

> <FORMULA>
C8H16O2S2

> <MOLECULAR_WEIGHT>
208.341

> <EXACT_MASS>
208.059171136

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940585330892842

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2704104167967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.2028031356666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819261357853792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.91049046621903

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.9366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 Dihydrolipoic Acid (DB03760)

Structure for Dihydrolipoic Acid (DB03760)