Mrv1652307191823432D
42 41 0 0 0 0 999 V2000
-11.7887 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0742 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3598 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6453 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9308 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9295 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7874 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2164 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9308 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3598 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3598 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0742 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0742 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7887 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7887 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0242173
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+
> <INCHI_KEY>
YEJYLHKQOBOSCP-ISLYRVAYSA-N
> <FORMULA>
C37H70O5
> <MOLECULAR_WEIGHT>
594.962
> <EXACT_MASS>
594.522325354
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
78.9700895749611
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate
> <ALOGPS_LOGP>
10.10
> <JCHEM_LOGP>
12.530309455333331
> <ALOGPS_LOGS>
-7.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
178.01749999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.71e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9E)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$