Mrv0541 02251208152D
30 30 0 0 1 0 999 V2000
18.5654 -10.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7584 -11.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2064 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3994 -10.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 -10.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0404 -10.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4883 -9.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7855 -10.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9785 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7235 -11.9317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2085 -12.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0335 -12.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7235 -13.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9389 -13.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2714 -13.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9389 -12.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2714 -11.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3577 -10.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6903 -10.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9366 -10.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2692 -10.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5155 -10.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8481 -10.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9343 -9.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0943 -10.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0081 -11.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2544 -11.5892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1682 -12.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 -11.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6732 -10.2838 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 1 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029267
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18+,19+,20+,22-/m0/s1
> <INCHI_KEY>
RJXVYMMSQBYEHN-SDTVLRMPSA-N
> <FORMULA>
C23H38O7
> <MOLECULAR_WEIGHT>
426.5436
> <EXACT_MASS>
426.26175357
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
48.72393558459667
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
> <ALOGPS_LOGP>
2.30
> <JCHEM_LOGP>
2.050727238999999
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.661682562867313
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.582950662841487
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263154076356972
> <JCHEM_POLAR_SURFACE_AREA>
124.29
> <JCHEM_REFRACTIVITY>
116.45899999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029267
> <GENERIC_NAME>
Prostaglandin PGE2 1-glyceryl ester
$$$$