Mrv1652306202120063D          

 57 56  0  0  0  0            999 V2000
   -4.3575   -0.7369    2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    0.7703    2.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1139    1.4876    2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2034    1.1255    1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9119    1.9463    1.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0022    1.5824    0.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2973    2.3966    0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1962    2.1681   -0.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7044    0.7259   -1.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4251    0.3729    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.5781   -2.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8557    1.3152   -1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -0.8895   -2.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1623   -0.8542   -3.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.6928   -3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -2.6481   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -3.0221   -1.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9212   -4.2773   -0.9085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9303   -4.5585    0.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1458   -3.9960    1.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3282   -2.5126    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.9733    0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -1.8061    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -1.1795    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.2024    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -0.9898    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    0.9936    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    1.1692    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.2644    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    2.5687    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.3042    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.0597    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.7705    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    3.0151    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    1.7641   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.5117    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    2.1707    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.4645    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    2.8482   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.4633   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.0469   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.8248    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.0351   -3.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    0.9644   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -1.3780   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874   -1.7717   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.4941   -4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -3.1745   -3.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -3.1816   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -2.1787   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -5.1317   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -4.2049   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -5.6464    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -4.1945    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -4.2239    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -4.4840    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -0.8851    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  4  3  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
 11 13  1  0  0  0  0
 21 22  2  0  0  0  0
  5  4  1  0  0  0  0
 21 23  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 11 43  1  6  0  0  0
 13 45  1  1  0  0  0
  9 41  1  6  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 14 46  1  0  0  0  0
 10 42  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 12 44  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10-/t15-,16+,18+/m0/s1

> <INCHI_KEY>
XADHJHFFBMPQOS-OVXXOIRXSA-N

> <FORMULA>
C18H34O5

> <MOLECULAR_WEIGHT>
330.465

> <EXACT_MASS>
330.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94080177728953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,8R,9R,10S)-8,9,10-trihydroxyoctadec-6-enoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.4031801699999997

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.0390684015001

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363775331959443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.185135317785541

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
91.64069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8R,9R,10S)-8,9,10-trihydroxyoctadec-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0034357

> <GENERIC_NAME>
(8R*,9R*,10S*,6Z)-trihydroxyoctadec-6-enoic acid

$$$$