Mrv0541 02241203392D          

 27 27  0  0  1  0            999 V2000
   20.7863  -12.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4393  -11.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5814   -8.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5974  -10.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131  -10.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0668  -10.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3994  -11.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6189  -11.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2064  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5987  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2383   -9.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0230   -9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1945   -8.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4553  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9791   -8.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1506   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7408  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9353   -7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263  -10.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1068   -6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8914   -6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -10.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1697   -9.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8842  -11.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 15 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012109

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(O)C(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1

> <INCHI_KEY>
SAAOVBGAFHJPIF-NYNACFBQSA-N

> <FORMULA>
C20H36O7

> <MOLECULAR_WEIGHT>
388.4956

> <EXACT_MASS>
388.246103506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.112408967232014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-5,6-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.5113539399999993

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.807784416932432

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.136274044037547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263155845122892

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
102.3851

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-5,6-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0012109

> <GENERIC_NAME>
5,6-Dihydroxyprostaglandin F1a

> <SYNONYMS>
5,6-Hydroxyprostaglandin F1alpha; Prostaglandins

$$$$