Mrv1652305221920572D          

 30 30  0  0  1  0            999 V2000
    4.5895    6.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    5.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    3.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    4.9855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9972    2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9110    3.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2435    1.9184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1040    3.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    4.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    3.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    5.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    2.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  4  0  0  0
  7 10  1  4  0  0  0
 11  8  1  0  0  0  0
 13 12  2  3  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  6  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 15 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022859

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](O)(CC=CCC)C=C[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@@]1([H])CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
SAKGBZWJAIABSY-QXCZDIPSSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90622859372599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dien-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.2491327606666656

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964223287505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294009909431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652743603062334

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
101.58729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dien-1-yl]cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022859

> <GENERIC_NAME>
8-iso-PGF3a

$$$$