Mrv0541 02251208152D
30 30 0 0 1 0 999 V2000
17.5627 -9.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7556 -10.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2036 -9.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3966 -9.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8446 -8.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0376 -9.1573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4856 -8.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7827 -9.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9757 -10.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7207 -10.8981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2057 -11.5655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0307 -11.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7207 -12.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9361 -11.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2687 -12.4630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9361 -11.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2687 -10.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3549 -9.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6875 -9.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9338 -9.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2664 -9.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5127 -9.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8452 -9.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9314 -8.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0916 -9.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 -10.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2516 -10.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1654 -11.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 -10.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4264 -10.3694 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 6 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 1 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
26 29 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029268
> <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(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19-,20-,22-/m0/s1
> <INCHI_KEY>
HJWDPZIOTMUWRW-KSGZNQJUSA-N
> <FORMULA>
C23H38O7
> <MOLECULAR_WEIGHT>
426.5436
> <EXACT_MASS>
426.26175357
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
48.39020099786732
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
2.050727238999999
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.647868618719201
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.132984734999859
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263154575766143
> <JCHEM_POLAR_SURFACE_AREA>
124.29
> <JCHEM_REFRACTIVITY>
116.45899999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029268
> <GENERIC_NAME>
Prostaglandin PGE2 glyceryl ester
$$$$