Mrv1652305221921152D
24 23 0 0 1 0 999 V2000
-4.1467 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.3316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 0.4934 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 2 0 0 0 0
6 4 1 0 0 0 0
5 7 1 4 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
11 14 1 4 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 2 3 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
19 21 1 6 0 0 0
22 20 2 0 0 0 0
23 20 1 0 0 0 0
19 24 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023608
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CCCCC)C=CC=CCC=CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/t19-/m0/s1
> <INCHI_KEY>
IUKXMNDGTWTNTP-IBGZPJMESA-N
> <FORMULA>
C20H34O3
> <MOLECULAR_WEIGHT>
322.4822
> <EXACT_MASS>
322.250794954
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
40.980365092178076
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(15S)-15-hydroxyicosa-8,11,13-trienoic acid
> <ALOGPS_LOGP>
6.20
> <JCHEM_LOGP>
5.718281400666667
> <ALOGPS_LOGS>
-5.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.795677863984817
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823836012873
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706522580879
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
100.35289999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(15S)-15-hydroxyicosa-8,11,13-trienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023608
> <GENERIC_NAME>
15(S)-Hydroxyeicosatrienoic acid
$$$$