Mrv0541 02231219302D          

 25 24  0  0  1  0            999 V2000
   22.0216  -13.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1651  -13.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8796  -16.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4521  -18.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1666  -16.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8796  -14.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1651  -14.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5941  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3072  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216  -14.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5927  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4507  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8783  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8796  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7362  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3086  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1651  -15.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5941  -13.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0231  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0231  -15.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7375  -16.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7375  -16.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4521  -17.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  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  1  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  6  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002363

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+/m0/s1

> <INCHI_KEY>
WJWAORNTZNRHBP-LBONXFAWSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28229374523442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8S,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3629953593333335

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.686776433495918

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352560214539637

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973966128193928

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
100.53880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8S,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002363

> <GENERIC_NAME>
Levuglandin E2

> <SYNONYMS>
10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate; 10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid ; LGE2

$$$$