Mrv0541 02231219342D          

 25 25  0  0  1  0            999 V2000
   45.3710  -28.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8232  -30.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4373  -28.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9957  -29.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.4736  -32.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0855  -28.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5650  -30.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3935  -29.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8000  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3497  -30.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2290  -27.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9189  -30.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9435  -26.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0385  -31.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   45.3710  -30.6886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   44.7036  -31.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   45.7835  -31.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6089  -29.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8000  -27.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5145  -26.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5212  -31.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3059  -31.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0855  -29.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3710  -29.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9585  -31.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
 14  2  1  6  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  6  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002664

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
CBOMORHDRONZRN-QLOYDKTKSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43553882304386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.8633484803333324

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907861244504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359481832455

> <JCHEM_PKA_STRONGEST_BASIC>
-1.665276589103597

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
100.5517

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-prostaglandin E3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002664

> <GENERIC_NAME>
Prostaglandin E3

> <SYNONYMS>
(-)-prostaglandin E3; 7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-hydroxy-2-(3-hydroxy-1,5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; prostaglandin E3

$$$$