3D structure for 12-Hydroxydodecanoic Acid (DB03704)

79034
  -OEChem-10051720203D

39 38  0     0  0  0  0  0  0999 V2000
    8.6179   -0.4575    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    0.6112   -0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -1.4010    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.3609   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.5270   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.4796   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.2641   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.4056   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.5733    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.4378   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.2142    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -0.4017    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.6439    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    0.4109    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532   -0.1788   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.0207   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.0025    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    1.1664   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    1.1957    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    1.1085   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.1524    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.8947   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.9485    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -1.0627   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.0500    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    1.2885   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.1703    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    1.0934    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    1.0902   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -0.9021    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -0.8464   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967   -1.0602    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168   -1.0746   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251    1.2400    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824    1.3212   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.0502   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.0426    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    0.1032    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4795    0.0854   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

> <INCHI_KEY>
ZDHCZVWCTKTBRY-UHFFFAOYSA-N

> <FORMULA>
C12H24O3

> <MOLECULAR_WEIGHT>
216.3172

> <EXACT_MASS>
216.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254097802182

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84877088275522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.041629501

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.6083

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 12-Hydroxydodecanoic Acid (DB03704)

Structure for 12-Hydroxydodecanoic Acid (DB03704)