Mrv1652309112119282D          

 27 27  0  0  0  0            999 V2000
   -2.8575   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    4.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.6335    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
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256858

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=C=CCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3

> <INCHI_KEY>
GNIYHUSSKSFYBD-UHFFFAOYSA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.525

> <EXACT_MASS>
380.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.990951937776344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.829878474

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.222981748422196

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513415965973866

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709043936040385

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
109.5587

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0256858

> <GENERIC_NAME>
Prostalene

$$$$