Mrv0541 02251208042D          

 23 22  0  0  1  0            999 V2000
    4.1099  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820  -14.9671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3964  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253  -15.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5397  -14.9671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2541  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9685  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6829  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3974  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5406  -15.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550  -14.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9695  -15.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550  -14.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820  -14.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397  -14.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253  -16.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
  6 21  1  6  0  0  0
 10 22  1  1  0  0  0
  9 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0049963

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1

> <INCHI_KEY>
NTVFQBIHLSPEGQ-SYMVGPSASA-N

> <FORMULA>
C18H34O5

> <MOLECULAR_WEIGHT>
330.4596

> <EXACT_MASS>
330.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.10363721885078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.24727271

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.636226193576103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350751434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471920611950203

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
91.79469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0049963

> <GENERIC_NAME>
9,10,13-TriHOME

$$$$