Mrv0541 02231219522D          

 26 26  0  0  1  0            999 V2000
   16.6545  -14.0022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9901  -13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105  -13.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821  -14.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2676  -14.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3626  -12.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5776  -12.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1696  -12.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7216  -12.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5286  -12.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0806  -11.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8876  -12.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4396  -11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2466  -11.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4666  -11.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7987  -10.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9901  -11.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5776  -11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7526  -11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3401  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5150  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1026   -9.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2776   -9.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151   -8.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475  -14.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7357  -14.4773    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
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  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
  9 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
  1 25  1  6  0  0  0
  4 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0004049

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCCCC[C@H](O)\C=C\C1[C@H](O)C[C@H](O)C1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16?,17?,18-,19+/m0/s1

> <INCHI_KEY>
XQXUYZDBZCLAQO-BFDMEJFDSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09281552912412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(3R,5S)-2-[(1E,3S)-3,8-dihydroxyoct-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.1743758006666656

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294243871843

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4708029285112976

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
102.3994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxy-PGF2a

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004049

> <GENERIC_NAME>
20-Hydroxy-PGF2a

> <SYNONYMS>
20-hydroxy-PGF2alpha; 9S,11S,15S,20-tetrahydroxy-5Z,13E-prostadienoate; 9S,11S,15S,20-tetrahydroxy-5Z,13E-prostadienoic acid

$$$$