Mrv1652305221920592D
27 27 0 0 1 0 999 V2000
-3.6429 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -0.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 0.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1176 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 0.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 -3.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -0.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -2.8275 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 1 0 0 0 0
7 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
7 10 1 4 0 0 0
11 8 1 0 0 0 0
14 12 2 0 0 0 0
15 13 2 0 0 0 0
12 16 1 4 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
17 14 1 0 0 0 0
18 10 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
19 18 1 0 0 0 0
20 11 1 0 0 0 0
17 21 1 1 0 0 0
22 19 2 0 0 0 0
23 20 2 0 0 0 0
24 20 1 0 0 0 0
25 16 1 0 0 0 0
17 26 1 1 0 0 0
27 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023060
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CCCCC)C=CC1([H])C=CC(=O)C1([H])CC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/t16?,17-,18?/m0/s1
> <INCHI_KEY>
MYHXHCUNDDAEOZ-ADKAHSJRSA-N
> <FORMULA>
C20H30O4
> <MOLECULAR_WEIGHT>
334.4498
> <EXACT_MASS>
334.214409448
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
39.13437385232919
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-{2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid
> <ALOGPS_LOGP>
4.08
> <JCHEM_LOGP>
4.375950963666667
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.746753582730975
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4020347457496705
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972353190575
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
99.08989999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023060
> <GENERIC_NAME>
Prostaglandin A2
$$$$