Mrv1652303102016592D
34 34 0 0 0 0 999 V2000
-5.0740 3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 3.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 4.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 4.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 4.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 4.2845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1108 5.0854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4377 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 7.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1108 8.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 6.6871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9034 7.8311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4979 8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 6.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1016 4.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 3.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 7.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 8.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 6.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 8.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 5.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 7.0303 0.0000 O 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
4 3 1 0 0 0 0
5 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
20 19 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
22 23 1 1 0 0 0
24 21 1 0 0 0 0
16 25 1 1 0 0 0
26 18 2 0 0 0 0
27 18 1 0 0 0 0
19 28 1 1 0 0 0
20 29 1 1 0 0 0
21 30 1 1 0 0 0
31 23 2 0 0 0 0
32 23 1 0 0 0 0
17 33 1 6 0 0 0
24 33 1 6 0 0 0
34 22 1 0 0 0 0
34 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034574
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/C[C@@H](O)[C@@H](CCCCCCCC(O)=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1
> <INCHI_KEY>
IRADJQUIAYBZPY-WKVBQAANSA-N
> <FORMULA>
C24H42O10
> <MOLECULAR_WEIGHT>
490.5843
> <EXACT_MASS>
490.277797564
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
53.55801209158729
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
2.8716152093333323
> <ALOGPS_LOGS>
-3.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.653422808556684
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539527660203157
> <JCHEM_PKA_STRONGEST_BASIC>
-3.176641417568719
> <JCHEM_POLAR_SURFACE_AREA>
173.98
> <JCHEM_REFRACTIVITY>
122.71389999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-{[(8R,9R,11Z)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034574
> <GENERIC_NAME>
10-Hydroxy-octadec-12Z-enoate-9-beta-D-glucuronide
$$$$