Mrv1652309112109162D          

 26 27  0  0  0  0            999 V2000
    1.1914   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -5.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8803   -5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934   -4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3219   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766   -2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -1.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612   -2.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9666   -6.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129   -6.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934   -7.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -7.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649   -7.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -5.0751    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  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250270

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1C(O)CC2(C)CC(CC12)=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)

> <INCHI_KEY>
VKPYUUBEDXIQIB-UHFFFAOYSA-N

> <FORMULA>
C22H36O4

> <MOLECULAR_WEIGHT>
364.526

> <EXACT_MASS>
364.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3174667752635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-hydroxy-6-(3-hydroxyoct-1-en-1-yl)-3a-methyl-octahydropentalen-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.9147461406666686

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.680579081960605

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.720330211413579

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8080147206783507

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
105.82429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-hydroxy-6-(3-hydroxyoct-1-en-1-yl)-3a-methyl-hexahydropentalen-2-ylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0250270

> <GENERIC_NAME>
Ciprostene

$$$$