Mrv1652309112101132D          

 25 26  0  0  0  0            999 V2000
   -5.7369   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0224   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -3.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -4.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 12 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246193

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1C(O)CC2OC(CC12)=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)

> <INCHI_KEY>
KAQKFAOMNZTLHT-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17655623410033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.415704516333332

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.796424142187195

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429290512385786

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626006643085781

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
99.00689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0246193

> <GENERIC_NAME>
Prostacyclin (not favourable)

$$$$