16-F1-phytoprostane
Mrv1652304022019332D
23 23 0 0 1 0 999 V2000
8.2294 -4.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6307 4.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 4.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4308 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4408 0.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9600 0.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3934 -1.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6644 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1836 2.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8879 2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3301 -3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4071 3.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7416 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5118 -3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9998 -0.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
9 20 1 0 0 0 0
20 21 1 0 0 0 0
21 5 1 0 0 0 0
5 4 1 0 0 0 0
21 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097208
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(O)\C=C\C1C(O)CC(O)C1CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+
> <INCHI_KEY>
RQXBHXSBLSHCPO-ZHACJKMWSA-N
> <FORMULA>
C18H32O5
> <MOLECULAR_WEIGHT>
328.449
> <EXACT_MASS>
328.22497413
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
38.42889985305772
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
2.083838743999999
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.519069518756933
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786848355061
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7418885048695723
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
90.15209999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-{3,5-dihydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]cyclopentyl}octanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097208
> <GENERIC_NAME>
16-F1-phytoprostane
$$$$