Mrv1652305221921012D
30 30 0 0 1 0 999 V2000
-0.3052 8.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 7.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 3.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 7.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 8.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 3.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 3.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 7.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 8.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 5.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 5.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0483 3.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 6.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 4.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7056 7.1709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6194 6.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5126 7.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 6.0148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1006 8.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 3.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 5.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 8.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 5.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 8.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 9.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 4.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 7.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 6.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 5.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
5 1 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
5 9 1 4 0 0 0
10 6 1 0 0 0 0
12 11 2 3 0 0 0
13 7 1 0 0 0 0
15 8 1 0 0 0 0
15 11 1 0 0 0 0
16 9 1 1 0 0 0
17 12 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 10 1 0 0 0 0
21 13 1 0 0 0 0
15 22 1 1 0 0 0
23 18 2 0 0 0 0
19 24 1 1 0 0 0
25 20 2 0 0 0 0
26 20 1 0 0 0 0
15 27 1 1 0 0 0
16 28 1 6 0 0 0
17 29 1 1 0 0 0
19 30 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023129
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CCCCCO)C=C[C@@]1([H])[C@]([H])(O)CC(=O)[C@]1([H])CC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/t15-,16+,17+,19+/m0/s1
> <INCHI_KEY>
AZIGEYVZEVXWAD-DODZYUBVSA-N
> <FORMULA>
C20H32O6
> <MOLECULAR_WEIGHT>
368.4645
> <EXACT_MASS>
368.219888756
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
41.743141100391746
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-[(1R,2R,3R)-2-[(3S)-3,8-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
1.788591520333332
> <ALOGPS_LOGS>
-3.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.678908140241287
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30335974551424
> <JCHEM_PKA_STRONGEST_BASIC>
-1.470804554742306
> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002
> <JCHEM_REFRACTIVITY>
101.36379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,3R)-2-[(3S)-3,8-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023129
> <GENERIC_NAME>
20-Hydroxy-PGE2
$$$$