Mrv0541 02241221382D
22 21 0 0 1 0 999 V2000
2.2836 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -3.3809 0.0000 O 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
4.4270 -2.5559 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
5.8559 -2.5559 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
7.2849 -2.5559 0.0000 C 0 0 0 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
8.7138 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 -5.0309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2849 -5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001431
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1
> <INCHI_KEY>
UYQGVDXDXBAABN-FQSPHKRJSA-N
> <FORMULA>
C18H30O4
> <MOLECULAR_WEIGHT>
310.4284
> <EXACT_MASS>
310.214409448
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.77882266536244
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
> <ALOGPS_LOGP>
5.46
> <JCHEM_LOGP>
5.278479448
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.711074282435678
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167201738501
> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376144817387
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
92.5011
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13(S)-HpOTrE
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001431
> <GENERIC_NAME>
13(S)-Hydroperoxylinolenic acid
$$$$