Mrv0541 02231219312D          

 25 24  0  0  1  0            999 V2000
   23.3516  -11.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2096  -13.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4951  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7821  -15.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4966  -14.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4951  -12.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2096  -11.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6372  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9241  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3516  -11.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9227  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7807  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2083  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4951  -13.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4937  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2096  -11.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6386  -11.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7807  -13.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3531  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3531  -13.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7792  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0675  -13.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0675  -14.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7821  -14.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 15  2  0  0  0  0
  3 17  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 12  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 18 20  2  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>
BMDB0002400

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(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>
MLLWPVVMXGUOHD-QNUMDXCLSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41950515645202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8R,9R,10E,12S)-9-acetyl-8-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>
13.87563002411219

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.506080706021572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973988985869347

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
100.5388

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levuglandin D2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002400

> <GENERIC_NAME>
Levuglandin D2

> <SYNONYMS>
9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate; 9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid; LGD2

$$$$