Mrv1652303141822082D
27 27 0 0 0 0 999 V2000
10012.704410017.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.420710017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.245710017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.960010017.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.674410017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10016.498910017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10017.214510017.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10017.928110017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10018.752810017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10019.466510017.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10020.182110017.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10020.895610017.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10021.611310017.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10020.895610016.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10014.073710016.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10014.788310016.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.502610016.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10016.216910016.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10016.932010016.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10015.502610017.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10011.238910016.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10013.566110014.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10012.687710016.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.019610016.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10012.274710015.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.100410015.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10013.355610016.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 21 2 0 0 0 0
26 22 1 0 0 0 0
27 15 1 0 0 0 0
1 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029161
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/C\C=C/C\C=C/CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+
> <INCHI_KEY>
BIHPRUQXOKWQGU-KBUBQVDUSA-N
> <FORMULA>
C22H32O5
> <MOLECULAR_WEIGHT>
376.4865
> <EXACT_MASS>
376.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
42.01947569600067
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4Z,7Z,10Z)-12-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}dodeca-4,7,10-trienoic acid
> <ALOGPS_LOGP>
3.61
> <JCHEM_LOGP>
3.3905641536666664
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.678907494108302
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498516698007
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7418905257287811
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
110.8703
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z)-12-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}dodeca-4,7,10-trienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029161
> <GENERIC_NAME>
20-Hydroxy-E4-neuroprostane
$$$$